Wed 14 Dec 14:38:35 GMT 2016 Using executable: /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi. Test id: 141216. Benchmark: 7.1. Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename BN-dipole-static.param .param) 2> test.err.141216.inp=BN-dipole-static.param >&2 && mv $(basename BN-dipole-static.param .param).castep test.out.141216.inp=BN-dipole-static.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Electrostatics Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=BN-dipole-static.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Electrostatics. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=BN-dipole-static.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Electrostatics. Passed. Charge Charge Energy Force Force Force Force benchmark 0.62 -0.62 -341.12600385 0.05127 0.05127 0.05127 -0.05127 test 0.62 -0.62 -341.12600792 0.05124 0.05124 0.05124 -0.05124 Force Force FreeEnergy Identity_Diff Identity_Diff Ion Ion benchmark -0.05127 -0.05127 -341.24413919 0.0 0.0 1.0 1.0 test -0.05124 -0.05124 -341.2441388 0.0 0.0 1.0 1.0 PS_Energy PS_Energy Pseudo Pseudo Species Species Total Total d d benchmark -70.1822 -261.9535 B N B N 2.38 5.62 0.0 0.0 test -70.1822 -261.9535 B N B N 2.38 5.62 0.0 0.0 f f p p s s benchmark 0.0 0.0 1.58 3.84 0.8 1.78 test 0.0 0.0 1.58 3.84 0.8 1.78 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename BN-dipole-sc.param .param) 2> test.err.141216.inp=BN-dipole-sc.param >&2 && mv $(basename BN-dipole-sc.param .param).castep test.out.141216.inp=BN-dipole-sc.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Electrostatics Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=BN-dipole-sc.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Electrostatics. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=BN-dipole-sc.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Electrostatics. Passed. Charge Charge Energy Force Force Force Force benchmark 0.56 -0.56 -340.96333384 0.0017 0.0017 0.0017 -0.0017 test 0.56 -0.56 -340.9633343 0.00169 0.00169 0.00169 -0.00169 Force Force FreeEnergy Identity_Diff Identity_Diff Ion Ion benchmark -0.0017 -0.0017 -341.10374871 0.0 0.0 1.0 1.0 test -0.00169 -0.00169 -341.10374921 0.0 0.0 1.0 1.0 PS_Energy PS_Energy Pseudo Pseudo Species Species Total Total d d benchmark -70.1822 -261.9535 B N B N 2.44 5.56 0.0 0.0 test -70.1822 -261.9535 B N B N 2.44 5.56 0.0 0.0 f f p p s s benchmark 0.0 0.0 1.59 3.78 0.85 1.78 test 0.0 0.0 1.59 3.78 0.85 1.78 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename methane-efield.param .param) 2> test.err.141216.inp=methane-efield.param >&2 && mv $(basename methane-efield.param .param).castep test.out.141216.inp=methane-efield.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Electrostatics Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=methane-efield.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Electrostatics. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=methane-efield.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Electrostatics. Passed. Charge Charge Charge Charge Charge Energy Force Force benchmark 0.29 0.32 0.32 0.32 -1.25 -212.0291663 -0.43154 -0.43154 test 0.29 0.32 0.32 0.32 -1.25 -212.02916545 -0.43152 -0.43152 Force Force Force Force Force Force Force benchmark -0.43154 -0.32778 -0.32778 -0.32217 -0.32778 -0.32217 -0.32778 test -0.43152 -0.32784 -0.32784 -0.32213 -0.32784 -0.32213 -0.32784 Force Force Force Force Force Force FreeEnergy benchmark -0.32217 -0.32778 -0.32778 1.40928 1.40928 1.40928 -212.0291663 test -0.32213 -0.32784 -0.32784 1.40934 1.40934 1.40934 -212.02916545 Identity_Diff Identity_Diff Ion Ion Ion Ion Ion PS_Energy PS_Energy benchmark 0.0 0.0 1.0 2.0 3.0 4.0 1.0 -145.3489 -12.0991 test 0.0 0.0 1.0 2.0 3.0 4.0 1.0 -145.3489 -12.0991 Pseudo Pseudo Species Species Species Species Species Total Total benchmark C H H H H H C 0.71 0.68 test C H H H H H C 0.71 0.68 Total Total Total d d d d d f f f f f p p benchmark 0.68 0.68 5.25 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test 0.68 0.68 5.25 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 p p p s s s s s benchmark 0.0 0.0 3.68 0.71 0.68 0.68 0.68 1.57 test 0.0 0.0 3.68 0.71 0.68 0.68 0.68 1.57 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename H-Gamma.param .param) 2> test.err.141216.inp=H-Gamma.param >&2 && mv $(basename H-Gamma.param .param).castep test.out.141216.inp=H-Gamma.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/H-Gamma Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=H-Gamma.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/H-Gamma. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=H-Gamma.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/H-Gamma. Passed. AbsSpin Charge Energy Force Force Force FreeEnergy benchmark 1.00752 0.0 -13.54022624 0.0 0.0 0.0 -13.54022624 test 1.00752 0.0 -13.54022659 0.0 0.0 0.0 -13.54022659 Identity_Diff Ion PS_Energy Pseudo Species Spin Spin Total d f p benchmark 0.0 1.0 -12.4156 H H 1.0 1.0 1.0 0.0 0.0 0.0 test 0.0 1.0 -12.4156 H H 1.0 1.0 1.0 0.0 0.0 0.0 s benchmark 1.0 test 1.0 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename K-edft-24extra.param .param) 2> test.err.141216.inp=K-edft-24extra.param >&2 && mv $(basename K-edft-24extra.param .param).castep test.out.141216.inp=K-edft-24extra.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/K-edft Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=K-edft-24extra.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/K-edft. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=K-edft-24extra.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/K-edft. Passed. Charge Energy Force Force Force FreeEnergy Identity_Diff Ion benchmark 0.0 -778.68289235 0.0 0.0 0.0 -778.77716009 0.0 1.0 test 0.0 -778.68289489 0.0 0.0 0.0 -778.77716666 0.0 1.0 PS_Energy Pseudo Species Total d f p s benchmark -777.3954 K K 9.0 0.0 0.0 6.34 2.66 test -777.3954 K K 9.0 0.0 0.0 6.34 2.66 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename K-edft.param .param) 2> test.err.141216.inp=K-edft.param >&2 && mv $(basename K-edft.param .param).castep test.out.141216.inp=K-edft.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/K-edft Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=K-edft.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/K-edft. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=K-edft.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/K-edft. Passed. Charge Energy Force Force Force FreeEnergy Identity_Diff Ion benchmark 0.0 -778.6828943 0.0 0.0 0.0 -778.77716001 0.0 1.0 test 0.0 -778.68289489 0.0 0.0 0.0 -778.77716659 0.0 1.0 PS_Energy Pseudo Species Total d f p s benchmark -777.3954 K K 9.0 0.0 0.0 6.34 2.66 test -777.3954 K K 9.0 0.0 0.0 6.34 2.66 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename KCl-stress.param .param) 2> test.err.141216.inp=KCl-stress.param >&2 && mv $(basename KCl-stress.param .param).castep test.out.141216.inp=KCl-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/KCl-Gamma Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=KCl-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/KCl-Gamma. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=KCl-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/KCl-Gamma. Passed. Charge Charge Charge Charge Charge Charge Charge Charge Energy benchmark -0.97 -0.97 -0.97 -0.97 0.97 0.97 0.97 0.97 -4767.03452115 test -0.97 -0.97 -0.97 -0.97 0.97 0.97 0.97 0.97 -4767.03452115 Force Force Force Force Force Force Force benchmark 0.08817 0.08817 0.08817 0.08817 0.08817 0.08817 0.08817 test 0.08818 0.08818 0.08818 0.08818 0.08818 0.08818 0.08818 Force Force Force Force Force Force Force benchmark 0.08817 0.08817 0.08817 0.08817 0.08817 -0.08817 -0.08817 test 0.08818 0.08818 0.08818 0.08818 0.08818 -0.08818 -0.08818 Force Force Force Force Force Force Force benchmark -0.08817 -0.08817 -0.08817 -0.08817 -0.08817 -0.08817 -0.08817 test -0.08818 -0.08818 -0.08818 -0.08818 -0.08818 -0.08818 -0.08818 Force Force Force Identity_Diff Identity_Diff Ion Ion Ion Ion benchmark -0.08817 -0.08817 -0.08817 0.0 0.0 1.0 2.0 3.0 4.0 test -0.08818 -0.08818 -0.08818 0.0 0.0 1.0 2.0 3.0 4.0 Ion Ion Ion Ion PS_Energy PS_Energy Pseudo Pseudo Species Species benchmark 1.0 2.0 3.0 4.0 -407.2505 -779.7947 Cl K Cl Cl test 1.0 2.0 3.0 4.0 -407.2505 -779.7947 Cl K Cl Cl Species Species Species Species Species Species Stress Stress benchmark Cl Cl K K K K -29.5527 0.280911 test Cl Cl K K K K -29.5531 0.280954 Stress Stress Stress Stress Total Total Total Total Total benchmark 0.280911 -29.5527 0.280911 -29.5527 7.97 7.97 7.97 7.97 8.03 test 0.280954 -29.5531 0.280954 -29.5531 7.97 7.97 7.97 7.97 8.03 Total Total Total d d d d d d d d f f f f f benchmark 8.03 8.03 8.03 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test 8.03 8.03 8.03 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 f f f p p p p p p p p s s s benchmark 0.0 0.0 0.0 6.03 6.03 6.03 6.03 5.96 5.96 5.96 5.96 1.94 1.94 1.94 test 0.0 0.0 0.0 6.03 6.03 6.03 6.03 5.96 5.96 5.96 5.96 1.94 1.94 1.94 s s s s s benchmark 1.94 2.06 2.06 2.06 2.06 test 1.94 2.06 2.06 2.06 2.06 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename D-MnO2-1x1.param .param) 2> test.err.141216.inp=D-MnO2-1x1.param >&2 && mv $(basename D-MnO2-1x1.param .param).castep test.out.141216.inp=D-MnO2-1x1.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/MnO2-spe Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=D-MnO2-1x1.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/MnO2-spe. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=D-MnO2-1x1.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/MnO2-spe. Passed. AbsSpin Charge Charge Charge Energy Force Force Force benchmark 3.18578 -0.54 -0.54 1.08 -1526.92396758 0.0 0.0 1.14889 test 3.18578 -0.54 -0.54 1.08 -1526.92396752 -0.0 -0.0 1.14889 Force Force Force Force Force Force FreeEnergy benchmark 0.0 0.0 -1.14889 0.0 0.0 0.0 -1526.92397578 test 0.0 0.0 -1.14889 0.0 0.0 0.0 -1526.92397571 Identity_Diff Identity_Diff Ion Ion Ion PS_Energy PS_Energy Pseudo benchmark 0.0 0.0 1.0 2.0 1.0 -644.3738 -429.5309 Mn test 0.0 0.0 1.0 2.0 1.0 -644.3738 -429.5309 Mn Pseudo Species Species Species Spin Spin Spin Spin benchmark O O O Mn 2.99999 -0.01 -0.01 3.03 test O O O Mn 2.99999 -0.01 -0.01 3.03 Stress Stress Stress Stress Stress Stress Total Total benchmark -7.75704 0.0 0.0 -7.75704 0.0 -4.91574 6.54 6.54 test -7.75705 0.0 0.0 -7.75705 -0.0 -4.91576 6.54 6.54 Total d d d f f f p p p s s s benchmark 5.92 0.0 0.0 5.34 0.0 0.0 0.0 4.65 4.65 0.31 1.89 1.89 0.28 test 5.92 0.0 0.0 5.34 0.0 0.0 0.0 4.65 4.65 0.31 1.89 1.89 0.28 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2.param .param) 2> test.err.141216.inp=Si2.param >&2 && mv $(basename Si2.param .param).castep test.out.141216.inp=Si2.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Si2-allbands Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Si2-allbands. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Si2-allbands. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -216.10723013 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 -216.10723006 -0.0 0.0 -0.0 0.0 0.0 0.0 Identity_Diff Ion Ion PS_Energy Pseudo Species Species Total Total d benchmark 0.0 1.0 2.0 -102.1063 Si Si Si 4.0 4.0 0.0 test 0.0 1.0 2.0 -102.1063 Si Si Si 4.0 4.0 0.0 d f f p p s s benchmark 0.0 0.0 0.0 2.66 2.66 1.34 1.34 test 0.0 0.0 0.0 2.66 2.66 1.34 1.34 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2.param .param) 2> test.err.141216.inp=Si2.param >&2 && mv $(basename Si2.param .param).castep test.out.141216.inp=Si2.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Si2-fine-grid Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Si2-fine-grid. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Si2-fine-grid. Passed. Charge Charge Eigenvalue Eigenvalue Energy Energy benchmark 0.0 0.0 -0.39997928 -0.15318264 -337.63411976 -337.66115786 test 0.0 0.0 -0.39997928 -0.15318264 -337.63415804 -337.66119614 Energy Force Force Force Force Force Force Identity_Diff Ion benchmark -337.69863142 0.0 0.0 0.0 -0.0 0.0 -0.0 0.00031 1.0 test -337.6986697 0.0 0.0 0.0 0.0 0.0 -0.0 0.00031 1.0 Ion PS_Energy Pseudo Species Species Stress Stress Stress benchmark 2.0 -162.9411 Si Si Si -1.47265 0.0 0.0 test 2.0 -162.9411 Si Si Si -1.47265 0.0 0.0 Stress Stress Stress Total Total d d dEtot/dlogE f f benchmark -1.47265 0.0 -1.47265 4.0 4.0 0.0 0.0 -0.865606 0.0 0.0 test -1.47265 0.0 -1.47265 4.0 4.0 0.0 0.0 -0.865606 0.0 0.0 p p s s benchmark 2.66 2.66 1.34 1.34 test 2.66 2.66 1.34 1.34 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2.param .param) 2> test.err.141216.inp=Si2.param >&2 && mv $(basename Si2.param .param).castep test.out.141216.inp=Si2.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Si2-spe Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Si2-spe. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Si2-spe. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -215.12804997 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 -215.12804997 0.0 0.0 0.0 0.0 0.0 0.0 Identity_Diff Ion Ion PS_Energy Pseudo Species Species Total Total d benchmark 0.0 1.0 2.0 -101.58 Si Si Si 4.0 4.0 0.0 test 0.0 1.0 2.0 -101.58 Si Si Si 4.0 4.0 0.0 d f f p p s s benchmark 0.0 0.0 0.0 2.68 2.68 1.32 1.32 test 0.0 0.0 0.0 2.68 2.68 1.32 1.32 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si.param .param) 2> test.err.141216.inp=Si.param >&2 && mv $(basename Si.param .param).castep test.out.141216.inp=Si.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Si8-spe Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Si8-spe. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Si8-spe. Passed. Charge Charge Charge Charge Charge Charge Charge Charge Energy benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -855.76091369 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -855.76091369 Force Force Force Force Force Force Force Force Force Force Force benchmark 0.0 -0.0 -0.0 0.0 0.0 -0.0 -0.0 0.0 0.0 0.0 0.0 test 0.0 -0.0 -0.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 0.0 0.0 Force Force Force Force Force Force Force Force Force Force Force benchmark 0.0 -0.0 -0.0 0.0 -0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 test 0.0 -0.0 -0.0 0.0 -0.0 0.0 0.0 0.0 -0.0 -0.0 0.0 Force Force FreeEnergy Identity_Diff Ion Ion Ion Ion Ion Ion Ion benchmark -0.0 -0.0 -855.76091369 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 test 0.0 0.0 -855.76091369 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 Ion PS_Energy Pseudo Species Species Species Species Species Species benchmark 8.0 -101.323 Si Si Si Si Si Si Si test 8.0 -101.323 Si Si Si Si Si Si Si Species Species Total Total Total Total Total Total Total Total d benchmark Si Si 4.0 4.0 4.0 4.0 4.0 4.0 4.0 4.0 0.0 test Si Si 4.0 4.0 4.0 4.0 4.0 4.0 4.0 4.0 0.0 d d d d d d d f f f f f f f f p p benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.64 2.64 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.64 2.64 p p p p p p s s s s s s s s benchmark 2.64 2.64 2.64 2.64 2.64 2.64 1.36 1.36 1.36 1.36 1.36 1.36 1.36 1.36 test 2.64 2.64 2.64 2.64 2.64 2.64 1.36 1.36 1.36 1.36 1.36 1.36 1.36 1.36 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename GaAs.param .param) 2> test.err.141216.inp=GaAs.param >&2 && mv $(basename GaAs.param .param).castep test.out.141216.inp=GaAs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/GaAs-SOC-spectral Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=GaAs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/GaAs-SOC-spectral. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=GaAs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/GaAs-SOC-spectral. Passed. Energy Force Force Force Force Force Force benchmark -236.59532042 0.366 0.28295 0.28238 -0.366 -0.28295 -0.28238 test -236.59532044 0.36625 0.28201 0.28195 -0.36625 -0.28201 -0.28195 FreeEnergy Identity_Diff Identity_Diff PS_Energy PS_Energy Pseudo benchmark -236.59532042 0.0 0.0 -167.7948 -57.541 As test -236.59532044 0.0 0.0 -167.7948 -57.541 As Pseudo benchmark Ga test Ga Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename D-MnO2-1x1.param .param) 2> test.err.141216.inp=D-MnO2-1x1.param >&2 && mv $(basename D-MnO2-1x1.param .param).castep test.out.141216.inp=D-MnO2-1x1.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/MnO2-bs Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=D-MnO2-1x1.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/MnO2-bs. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=D-MnO2-1x1.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/MnO2-bs. Passed. AbsSpin Charge Charge Charge Eigenvalue Eigenvalue Eigenvalue benchmark 3.18579 -0.54 -0.54 1.08 -23.158752 -21.033926 -9.689601 test 3.18579 -0.54 -0.54 1.08 -23.158752 -21.033926 -9.689601 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -9.685974 -9.684372 -6.356981 -6.356651 -5.219208 -5.004824 test -9.685974 -9.684372 -6.356981 -6.356651 -5.219208 -5.004824 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -4.990363 -4.26416 -1.27711 -1.267979 2.583319 6.135292 test -4.990363 -4.26416 -1.27711 -1.267979 2.583319 6.135292 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 7.891469 14.315421 14.971426 14.971717 18.236222 19.238571 test 7.891469 14.315421 14.971426 14.971717 18.236222 19.238571 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.239243 21.042916 22.514256 23.706705 23.706811 -21.877056 test 19.239243 21.042916 22.514256 23.706705 23.706811 -21.877056 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -21.387531 -10.282381 -8.904484 -8.630027 -7.872363 -6.90853 test -21.387531 -10.282381 -8.904484 -8.630027 -7.872363 -6.90853 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -5.825485 -5.420919 -5.416378 -4.854892 -2.220952 -1.463793 test -5.825485 -5.420919 -5.416378 -4.854892 -2.220952 -1.463793 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 6.499113 9.000403 9.472537 10.305172 12.35135 12.773584 test 6.499113 9.000402 9.472537 10.305172 12.35135 12.773584 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 16.224237 17.39157 17.947764 19.024461 21.431562 22.476188 test 16.224237 17.39157 17.947764 19.024461 21.431562 22.476188 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.350229 -22.081302 -21.311572 -9.697089 -9.37445 -8.519502 test 23.350229 -22.081302 -21.311572 -9.697089 -9.37445 -8.519502 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -7.805093 -7.780366 -5.53342 -5.441377 -4.893383 -4.361424 test -7.805093 -7.780366 -5.53342 -5.441377 -4.893383 -4.361424 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.247358 -1.945982 6.105035 8.131379 11.202417 11.354984 test -2.247358 -1.945982 6.105035 8.131379 11.202417 11.354984 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.810349 12.992716 15.297885 15.789108 18.76053 19.242708 test 11.810349 12.992716 15.297885 15.789108 18.760529 19.242708 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.732221 22.437111 25.972814 -23.101872 -21.060195 -8.799581 test 20.732221 22.437111 25.972814 -23.101872 -21.060195 -8.799581 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -8.682538 -8.671837 -5.176818 -5.070248 -5.05026 -3.090229 test -8.682538 -8.671837 -5.176818 -5.070248 -5.05026 -3.090229 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.088214 -1.565188 0.327217 0.338986 2.83373 6.701202 test -3.088214 -1.565188 0.327217 0.338986 2.83373 6.701202 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.322236 14.475424 16.076192 16.076736 18.900954 19.902185 test 8.322236 14.475424 16.076192 16.076736 18.900954 19.902185 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.903532 22.041137 22.912718 23.842399 23.842531 -21.868474 test 19.903532 22.041137 22.912718 23.842399 23.842531 -21.868474 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -21.374261 -9.559855 -8.308612 -7.927748 -6.94676 -6.503922 test -21.374261 -9.559855 -8.308612 -7.927748 -6.94676 -6.503922 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -5.484046 -2.669441 -2.368722 -2.093939 -0.371096 0.182565 test -5.484046 -2.669441 -2.368722 -2.093939 -0.371096 0.182566 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 6.649308 9.455211 9.968019 10.896529 12.914931 13.350219 test 6.649308 9.455211 9.968019 10.896528 12.914931 13.350219 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.259942 17.841432 18.266201 19.160028 21.745951 22.718035 test 17.259942 17.841432 18.266201 19.160028 21.745951 22.718035 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.932912 -22.071138 -21.295551 -8.972958 -8.682738 -7.862269 test 23.932912 -22.071138 -21.295551 -8.972958 -8.682738 -7.862269 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -6.995071 -6.904316 -5.143352 -2.44508 -2.147635 -2.102844 test -6.995071 -6.904316 -5.143352 -2.44508 -2.147635 -2.102844 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.447201 -0.212809 6.21288 8.601106 12.011439 12.027113 test -0.447201 -0.212809 6.21288 8.601106 12.011439 12.027113 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.197968 13.317055 16.100292 16.25383 19.502029 19.584474 test 12.197968 13.317055 16.100292 16.25383 19.502029 19.584474 Eigenvalue Eigenvalue Eigenvalue Energy Force Force benchmark 21.107273 22.819104 26.180117 -1526.92396752 -0.0 -0.0 test 21.107273 22.819104 26.180117 -1526.92396753 -0.0 0.0 Force Force Force Force Force Force Force FreeEnergy benchmark 1.1493 0.0 0.0 -1.1493 0.0 0.0 0.0 -1526.92397571 test 1.1493 0.0 0.0 -1.1493 0.0 0.0 0.0 -1526.92397571 Identity_Diff Identity_Diff Ion Ion Ion PS_Energy PS_Energy Pseudo benchmark 0.0 0.0 1.0 2.0 1.0 -644.3738 -429.5309 Mn test 0.0 0.0 1.0 2.0 1.0 -644.3738 -429.5309 Mn Pseudo Species Species Species Spin Spin Spin Spin Total benchmark O O O Mn 2.99999 -0.01 -0.01 3.03 6.54 test O O O Mn 2.99999 -0.01 -0.01 3.03 6.54 Total Total d d d f f f k k k k k k k k benchmark 6.54 5.92 0.0 0.0 5.34 0.0 0.0 0.0 0.0 0.0 0.0 0.4 0.0 0.0 0.2 0.2 test 6.54 5.92 0.0 0.0 5.34 0.0 0.0 0.0 0.0 0.0 0.0 0.4 0.0 0.0 0.2 0.2 k k k k k k k k k k p p p s s s benchmark 0.5 0.0 0.0 0.0 0.4 0.0 0.0 0.2 0.2 0.5 4.65 4.65 0.31 1.89 1.89 0.28 test 0.5 0.0 0.0 0.0 0.4 0.0 0.0 0.2 0.2 0.5 4.65 4.65 0.31 1.89 1.89 0.28 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-k222.param .param) 2> test.err.141216.inp=Si2-k222.param >&2 && mv $(basename Si2-k222.param .param).castep test.out.141216.inp=Si2-k222.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-Elnes Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-k222.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-Elnes. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-k222.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-Elnes. Passed. AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 1.00282 -0.1 0.1 -0.39997928 -0.15318264 -0.83244116 -0.5314139 test 1.00282 -0.1 0.1 -0.39997928 -0.15318264 -0.83244116 -0.5314139 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -6.960819 0.288499 3.311192 3.323993 6.243523 test -6.96075 0.288548 3.311281 3.324083 6.243531 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.229974 8.232763 10.521079 12.475961 12.480043 test 8.229963 8.232751 10.521134 12.475981 12.480064 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.157561 16.779087 19.75657 19.757177 22.431033 test 14.157549 16.779071 19.756583 19.757189 22.431066 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.939262 22.944685 25.265287 29.127003 29.128053 test 22.939287 22.94471 25.265289 29.127043 29.128093 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 30.769653 30.777738 32.832075 34.400715 35.76357 test 30.769677 30.777762 32.832095 34.400728 35.763583 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 37.26784 37.268014 38.980992 38.981956 39.975329 test 37.267877 37.268051 38.980993 38.981957 39.97532 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 39.977879 43.577547 -5.275524 -2.053931 0.923013 test 39.977869 43.577587 -5.275417 -2.053927 0.923064 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.066672 6.310558 8.987651 10.143306 10.582079 test 2.066738 6.310564 8.987703 10.143307 10.582092 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.416665 15.51372 16.733999 17.169995 18.076231 test 14.416699 15.513755 16.734028 17.170011 18.07624 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.762659 22.806577 22.899722 24.412905 24.648048 test 21.762656 22.806613 22.899776 24.412927 24.648043 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.202025 28.133931 28.759753 30.361636 30.885031 test 25.202025 28.133967 28.759745 30.36164 30.885024 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 33.091578 33.93882 34.755268 34.928105 36.591255 test 33.091587 33.938853 34.755277 34.928116 36.591267 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 37.58836 39.830112 40.87757 41.585285 -6.570609 test 37.588368 39.830117 40.877579 41.585322 -6.570538 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.678854 3.649016 3.662869 6.706366 8.696643 test 0.678904 3.649106 3.662958 6.706379 8.696636 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.703038 10.962587 12.924963 12.929383 14.716921 test 8.703032 10.962642 12.924985 12.929405 14.71691 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.312005 20.265501 20.267924 22.894356 23.379162 test 17.311991 20.265516 20.267939 22.894391 23.379188 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.384506 25.850184 29.561452 29.566701 31.159012 test 23.384532 25.850185 29.561495 29.566744 31.159038 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 31.17326 33.264871 34.888463 36.163748 37.751266 test 31.173286 33.264895 34.888476 36.163764 37.751302 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 37.752285 39.471627 39.472507 40.459291 40.46054 test 37.752321 39.471631 39.472511 40.459284 40.460533 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 44.10919 -4.908148 -1.654036 1.328338 2.43415 test 44.109222 -4.90804 -1.654029 1.328391 2.434217 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 6.799868 9.455026 10.592452 11.044048 14.888457 test 6.799877 9.455078 10.592458 11.044064 14.888493 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 15.93931 17.150296 17.597507 18.596425 22.238026 test 15.939348 17.150328 17.597524 18.596434 22.238027 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.269786 23.325339 24.889236 25.123244 25.70994 test 23.269824 23.325394 24.889258 25.123241 25.709941 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 28.602032 29.24121 30.847374 31.390464 33.618807 test 28.602069 29.241204 30.847381 31.390459 33.618817 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 34.351434 35.245637 35.398376 37.070623 38.094469 test 34.351467 35.245648 35.398389 37.070636 38.094478 Eigenvalue Eigenvalue Eigenvalue Energy Force Force Force benchmark 40.325518 41.373962 42.05599 -390.04652264 0.0 0.0 0.0 test 40.325524 41.373972 42.056031 -390.04650861 0.0 0.0 0.0 Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo Species benchmark 0.0 0.0 0.0 0.00126 1.0 1.0 -205.1678 Si Si test 0.0 0.0 0.0 0.00126 1.0 1.0 -205.1678 Si Si Species Spin Spin Spin Total Total d d f f k k k benchmark Si:c 1.0 0.55 0.45 4.1 4.9 0.0 0.0 0.0 0.0 -0.25 -0.25 -0.25 test Si:c 1.0 0.55 0.45 4.1 4.9 0.0 0.0 0.0 0.0 -0.25 -0.25 -0.25 k k k k k k k k k p p s benchmark 0.25 -0.25 -0.25 -0.25 -0.25 -0.25 0.25 -0.25 -0.25 2.55 3.34 1.55 test 0.25 -0.25 -0.25 -0.25 -0.25 -0.25 0.25 -0.25 -0.25 2.55 3.34 1.55 s benchmark 1.56 test 1.56 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-bs.param .param) 2> test.err.141216.inp=Si2-bs.param >&2 && mv $(basename Si2-bs.param .param).castep test.out.141216.inp=Si2-bs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-bs Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-bs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-bs. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-bs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-bs. Passed. Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.0 0.0 -3.923971 1.380928 3.604133 4.083845 7.62526 test 0.0 0.0 -3.923971 1.380928 3.604133 4.083845 7.62526 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.178759 12.390898 12.686083 16.526494 16.661786 18.00495 test 9.178759 12.390898 12.686083 16.526494 16.661786 18.00495 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.811426 20.119264 21.404225 22.349537 23.585407 25.160901 test 19.811426 20.119264 21.404225 22.349537 23.585407 25.160901 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.646429 28.946862 31.022069 32.11761 33.443754 33.708878 test 26.646429 28.946862 31.022069 32.11761 33.443754 33.708878 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.396186 -0.525595 2.81489 3.602247 7.136975 8.235863 test -2.396186 -0.525595 2.81489 3.602247 7.136976 8.235863 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.706547 14.777898 17.206959 17.323392 18.931949 19.34113 test 14.706546 14.777898 17.206959 17.323392 18.931949 19.34113 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.382692 21.677639 22.432855 25.184676 25.529717 26.012082 test 21.382691 21.677639 22.432855 25.184676 25.529717 26.012082 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.434772 28.957209 29.47257 30.476042 31.133723 -3.485972 test 27.434772 28.957209 29.47257 30.476042 31.133723 -3.485972 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.446456 2.941326 4.36363 9.191584 9.887836 11.370805 test 0.446456 2.941326 4.36363 9.191584 9.887836 11.370805 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.330243 15.483733 16.135336 18.41065 19.497032 20.708868 test 12.330243 15.483733 16.135336 18.41065 19.497032 20.708868 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.688405 23.826316 24.948535 25.896043 27.689196 28.817345 test 21.688405 23.826316 24.948535 25.896043 27.689196 28.817345 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 29.575426 31.403412 32.479723 32.730464 -2.759413 -0.367414 test 29.575426 31.403412 32.479723 32.730464 -2.759413 -0.367414 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.248757 4.414208 8.1229 11.808515 11.879406 13.347784 test 2.248757 4.414208 8.1229 11.808515 11.879406 13.347784 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.398356 14.433254 18.960304 21.524747 21.537745 22.642259 test 14.398356 14.433254 18.960304 21.524747 21.537745 22.642259 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.131212 25.262551 26.220739 26.693323 28.758884 28.819101 test 23.131212 25.262551 26.220739 26.693323 28.758884 28.819101 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 31.595095 32.168405 32.479148 -4.471801 1.668359 3.976301 test 31.595095 32.168405 32.479148 -4.471801 1.668359 3.976301 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.551403 9.073841 10.042464 10.19598 12.661305 12.893858 test 5.551403 9.073841 10.042464 10.19598 12.661305 12.893858 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 16.137119 16.589402 18.820528 20.591534 21.852561 23.183838 test 16.137119 16.589402 18.820528 20.591534 21.852561 23.183838 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 24.730409 25.490428 28.210702 28.966784 30.064159 33.296608 test 24.730408 25.490428 28.210702 28.966784 30.064159 33.296608 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 33.800589 34.469545 -2.206666 -0.63645 2.169274 3.302026 test 33.800589 34.469545 -2.206666 -0.63645 2.169274 3.302026 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.67649 10.594765 11.655306 13.843761 14.843199 17.598768 test 8.67649 10.594765 11.655306 13.843761 14.843199 17.598768 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 18.753844 20.69639 22.026914 22.646463 24.123952 24.913038 test 18.753844 20.69639 22.026914 22.646463 24.123952 24.913038 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.536214 26.281216 27.739734 28.636634 29.772584 30.87042 test 25.536214 26.281216 27.739734 28.636634 29.772584 30.87042 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 31.804845 -4.990295 3.097415 4.988719 5.076022 8.464661 test 31.804845 -4.990295 3.097415 4.988719 5.076022 8.464661 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 10.107175 10.861693 11.103026 13.961016 14.707678 16.285857 test 10.107175 10.861693 11.103026 13.961016 14.707678 16.285857 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.932048 19.628786 20.947066 24.2889 24.742532 25.803296 test 17.932048 19.628786 20.947066 24.2889 24.742532 25.803296 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 28.389543 28.611922 30.063117 33.705612 34.305906 35.835875 test 28.389543 28.611922 30.063116 33.705612 34.305906 35.835875 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.267326 -0.503685 4.017011 4.746182 8.515063 9.856992 test -3.267326 -0.503685 4.017011 4.746182 8.515063 9.856992 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 10.472288 13.745035 15.320945 17.041074 17.952013 18.184756 test 10.472288 13.745035 15.320945 17.041074 17.952013 18.184756 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.029661 21.60074 25.045157 26.415012 27.01409 28.021251 test 19.029661 21.60074 25.045157 26.415012 27.01409 28.021251 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 29.037121 29.294962 31.54609 32.878818 33.126247 -5.537642 test 29.037121 29.294962 31.54609 32.878818 33.126247 -5.537642 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.728072 6.042295 6.042295 8.868671 9.347519 9.347519 test 4.728072 6.042295 6.042295 8.868671 9.347519 9.347519 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.138151 13.720509 13.720509 14.948162 17.008965 18.855155 test 11.138151 13.720509 13.720509 14.948162 17.008965 18.855155 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 18.855155 22.908134 27.999889 27.999889 28.260381 31.293366 test 18.855155 22.908134 27.999889 27.999889 28.26038 31.293366 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 31.293366 33.224951 33.224951 34.393973 -4.014893 0.312749 test 31.293366 33.224951 33.224951 34.393973 -4.014893 0.312749 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.23287 5.23287 7.996158 9.807424 9.807424 14.101723 test 5.23287 5.23287 7.996158 9.807424 9.807424 14.101723 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 15.071743 15.071743 16.050843 20.372368 20.372368 20.418289 test 15.071743 15.071743 16.050843 20.372368 20.372368 20.418289 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.365851 25.20407 25.20407 29.389124 30.878355 31.317088 test 23.365851 25.20407 25.20407 29.389124 30.878355 31.317088 Eigenvalue Eigenvalue Eigenvalue Energy Force Force Force Force benchmark 31.317088 33.867205 33.867205 -216.31468783 0.0 0.0 0.0 0.0 test 31.317088 33.867205 33.867205 -216.31468783 0.0 0.0 0.0 0.0 Force Force FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo benchmark 0.0 0.0 -216.31469747 0.0 1.0 2.0 -102.1518 Si test 0.0 0.0 -216.31469747 0.0 1.0 2.0 -102.1518 Si Species Species Total Total d d f f k k k benchmark Si Si 4.0 4.0 0.0 0.0 0.0 0.0 -0.375 -0.375 -0.125 test Si Si 4.0 4.0 0.0 0.0 0.0 0.0 -0.375 -0.375 -0.125 k k k k k k k k k k benchmark -0.375 0.125 -0.375 -0.375 0.125 -0.125 -0.375 0.375 -0.375 -0.125 test -0.375 0.125 -0.375 -0.375 0.125 -0.125 -0.375 0.375 -0.375 -0.125 k k k k k k k k k k benchmark -0.125 -0.375 0.125 -0.375 0.375 0.125 -0.125 0.125 0.125 0.125 test -0.125 -0.375 0.125 -0.375 0.375 0.125 -0.125 0.125 0.125 0.125 k k k k k k k p p s s benchmark -0.375 0.125 0.125 0.125 0.375 0.375 0.375 2.64 2.64 1.36 1.36 test -0.375 0.125 0.125 0.125 0.375 0.375 0.375 2.64 2.64 1.36 1.36 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-optics.param .param) 2> test.err.141216.inp=Si2-optics.param >&2 && mv $(basename Si2-optics.param .param).castep test.out.141216.inp=Si2-optics.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-optics Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-optics.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-optics. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-optics.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-optics. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -216.31468783 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 -216.31468783 0.0 0.0 -0.0 -0.0 0.0 0.0 FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species Species benchmark -216.31469747 0.0 1.0 2.0 -102.1518 Si Si Si test -216.31469748 0.0 1.0 2.0 -102.1518 Si Si Si Total Total d d f f p p s s benchmark 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 1.36 1.36 test 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 1.36 1.36 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-core.param .param) 2> test.err.141216.inp=Si2-core.param >&2 && mv $(basename Si2-core.param .param).castep test.out.141216.inp=Si2-core.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-spectral Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-core.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-spectral. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-core.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-spectral. Passed. AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 1.00282 -0.1 0.1 -0.39997928 -0.15318264 -0.83244116 -0.5314139 test 1.00282 -0.1 0.1 -0.39997928 -0.15318264 -0.83244116 -0.5314139 Energy Force Force Force Force Force Force Identity_Diff Ion benchmark -390.04652263 0.0 0.0 -0.0 0.0 0.0 0.0 0.00126 1.0 test -390.04650896 0.0 0.0 0.0 -0.0 0.0 -0.0 0.00126 1.0 Ion PS_Energy Pseudo Species Species Spin Spin Spin Total Total d benchmark 1.0 -205.1678 Si Si Si:c 1.0 0.54 0.46 4.1 4.9 0.0 test 1.0 -205.1678 Si Si Si:c 1.0 0.55 0.45 4.1 4.9 0.0 d f f p p s s benchmark 0.0 0.0 0.0 2.55 3.34 1.55 1.56 test 0.0 0.0 0.0 2.55 3.34 1.55 1.56 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-dos.param .param) 2> test.err.141216.inp=Si2-dos.param >&2 && mv $(basename Si2-dos.param .param).castep test.out.141216.inp=Si2-dos.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-spectral Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-dos.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-spectral. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-dos.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-spectral. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -216.31468782 0.0 0.0 0.0 0.0 0.0 -0.0 test 0.0 0.0 -216.31468783 0.0 0.0 -0.0 0.0 0.0 0.0 FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species Species benchmark -216.31469746 0.0 1.0 2.0 -102.1518 Si Si Si test -216.31469748 0.0 1.0 2.0 -102.1518 Si Si Si Total Total d d f f p p s s benchmark 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 1.36 1.36 test 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 1.36 1.36 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-all.param .param) 2> test.err.141216.inp=Si2-all.param >&2 && mv $(basename Si2-all.param .param).castep test.out.141216.inp=Si2-all.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-spectral Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-all.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-spectral. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-all.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-spectral. Passed. AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 1.00282 -0.1 0.1 -0.39997928 -0.15318264 -0.83244116 -0.5314139 test 1.00282 -0.1 0.1 -0.39997928 -0.15318264 -0.83244116 -0.5314139 Energy Force Force Force Force Force Force Identity_Diff Ion benchmark -390.04652263 0.0 0.0 -0.0 0.0 0.0 0.0 0.00126 1.0 test -390.04650896 0.0 0.0 0.0 -0.0 0.0 -0.0 0.00126 1.0 Ion PS_Energy Pseudo Species Species Spin Spin Spin Total Total d benchmark 1.0 -205.1678 Si Si Si:c 1.0 0.54 0.46 4.1 4.9 0.0 test 1.0 -205.1678 Si Si Si:c 1.0 0.55 0.45 4.1 4.9 0.0 d f f p p s s benchmark 0.0 0.0 0.0 2.55 3.34 1.55 1.56 test 0.0 0.0 0.0 2.55 3.34 1.55 1.56 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-bs.param .param) 2> test.err.141216.inp=Si2-bs.param >&2 && mv $(basename Si2-bs.param .param).castep test.out.141216.inp=Si2-bs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-spectral Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-bs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-spectral. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-bs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-spectral. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -216.31468784 0.0 0.0 0.0 0.0 0.0 -0.0 test 0.0 0.0 -216.31468783 0.0 0.0 -0.0 0.0 0.0 0.0 FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species Species benchmark -216.31469748 0.0 1.0 2.0 -102.1518 Si Si Si test -216.31469747 0.0 1.0 2.0 -102.1518 Si Si Si Total Total d d f f p p s s benchmark 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 1.36 1.36 test 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 1.36 1.36 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-optics.param .param) 2> test.err.141216.inp=Si2-optics.param >&2 && mv $(basename Si2-optics.param .param).castep test.out.141216.inp=Si2-optics.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-spectral Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-optics.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-spectral. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-optics.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-spectral. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -216.31468783 0.0 0.0 0.0 0.0 0.0 -0.0 test 0.0 0.0 -216.31468783 -0.0 0.0 -0.0 0.0 0.0 0.0 FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species Species benchmark -216.31469747 0.0 1.0 2.0 -102.1518 Si Si Si test -216.31469748 0.0 1.0 2.0 -102.1518 Si Si Si Total Total d d f f p p s s benchmark 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 1.36 1.36 test 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 1.36 1.36 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename N2-LDA-spin-geom.param .param) 2> test.err.141216.inp=N2-LDA-spin-geom.param >&2 && mv $(basename N2-LDA-spin-geom.param .param).castep test.out.141216.inp=N2-LDA-spin-geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-geom Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-LDA-spin-geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-geom. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-LDA-spin-geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-geom. Passed. AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy benchmark 0.0 0.0 0.0 0.0 0.0 -521.2553606 0.0 test 0.0 0.0 0.0 -0.0 -0.0 -521.2553606 0.0 Energy Energy Energy Energy Force benchmark -520.595309 0.0 -520.43455946 0.0 7.83579 test -520.59534262 0.0 -520.43460319 0.0 7.83551 Force Force Force Force Force Force Force benchmark 0.0 0.0 -7.83579 0.0 0.0 1.11312 0.0 test -0.0 -0.0 -7.83551 0.0 0.0 1.11307 -0.0 Force Force Force Force Force Force Force benchmark 0.0 -1.11312 0.0 0.0 0.04844 0.0 0.0 test -0.0 -1.11307 0.0 0.0 0.04872 -0.0 -0.0 Force Force Force Force Force Force Force benchmark -0.04844 0.0 0.0 0.04844 0.0 0.0 -0.04844 test -0.04872 0.0 0.0 0.04872 -0.0 -0.0 -0.04872 Force Force Identity_Diff Ion Ion PS_Energy Pseudo Species benchmark 0.0 0.0 0.0 1.0 2.0 -253.2142 N N test 0.0 0.0 0.0 1.0 2.0 -253.2142 N N Species Spin Spin Spin Spin Spin TDDFT_Eigenvalues TDDFT_Eigenvalues benchmark N 0.0 0.0 -0.0 0.0 0.0 4.48924976119 3.33991859164 test N 0.0 0.0 -0.0 -0.0 -0.0 4.48924953936 3.33995749354 TDDFT_Eigenvalues Total Total d d f f p p s s benchmark 3.16882985835 5.0 5.0 0.0 0.0 0.0 0.0 3.09 3.09 1.91 1.91 test 3.16887536058 5.0 5.0 0.0 0.0 0.0 0.0 3.09 3.09 1.91 1.91 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename N2-LDA-geom.param .param) 2> test.err.141216.inp=N2-LDA-geom.param >&2 && mv $(basename N2-LDA-geom.param .param).castep test.out.141216.inp=N2-LDA-geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-geom Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-LDA-geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-geom. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-LDA-geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-geom. Passed. Charge Charge Energy Energy Energy Energy benchmark 0.0 0.0 -527.59007561 0.0 -527.11283976 0.0 test 0.0 -0.0 -527.59007561 0.0 -527.11281865 0.0 Energy Energy Force Force Force Force benchmark -527.10205734 0.0 3.58529 0.0 0.0 -3.58529 test -527.10204733 0.0 3.58543 -0.0 -0.0 -3.58543 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.07041 0.0 0.0 -0.07041 0.0 test 0.0 0.0 0.07034 -0.0 -0.0 -0.07034 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.00426 0.0 0.0 -0.00426 0.0 0.0 test 0.0 0.00409 -0.0 -0.0 -0.00409 0.0 0.0 Force Force Force Force Force Force Identity_Diff benchmark 0.00426 0.0 0.0 -0.00426 0.0 0.0 0.0 test 0.00409 -0.0 -0.0 -0.00409 0.0 0.0 0.0 Ion Ion PS_Energy Pseudo Species Species TDDFT_Eigenvalues benchmark 1.0 2.0 -256.4404 N N N 5.75350631766 test 1.0 2.0 -256.4404 N N N 5.75350509165 TDDFT_Eigenvalues TDDFT_Eigenvalues Total Total d d f f p benchmark 5.18615798803 5.17533140714 5.0 5.0 0.0 0.0 0.0 0.0 3.12 test 5.18613413149 5.17532375772 5.0 5.0 0.0 0.0 0.0 0.0 3.12 p s s benchmark 3.12 1.88 1.88 test 3.12 1.88 1.88 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename N2-PBE-gammaoff.param .param) 2> test.err.141216.inp=N2-PBE-gammaoff.param >&2 && mv $(basename N2-PBE-gammaoff.param .param).castep test.out.141216.inp=N2-PBE-gammaoff.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-PBE-gammaoff.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-PBE-gammaoff.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe. Passed. Charge Charge Energy Energy Force Force Force benchmark 0.0 0.0 -530.23961934 0.0 3.59258 0.0 0.0 test 0.0 0.0 -530.23961934 0.0 3.59244 -0.0 -0.0 Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo benchmark -3.59258 0.0 0.0 0.0 1.0 2.0 -258.0326 N test -3.59244 0.0 0.0 0.0 1.0 2.0 -258.0326 N Species Species TDDFT_Eigenvalues Total Total d d f f p benchmark N N 5.6998905556 5.0 5.0 0.0 0.0 0.0 0.0 3.13 test N N 5.69989083287 5.0 5.0 0.0 0.0 0.0 0.0 3.13 p s s benchmark 3.13 1.87 1.87 test 3.13 1.87 1.87 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename N2-LDA-dav.param .param) 2> test.err.141216.inp=N2-LDA-dav.param >&2 && mv $(basename N2-LDA-dav.param .param).castep test.out.141216.inp=N2-LDA-dav.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-LDA-dav.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-LDA-dav.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe. Passed. Charge Charge Energy Energy Force Force Force benchmark -0.0 0.0 -527.59007561 0.0 3.58529 0.0 0.0 test 0.0 0.0 -527.59007561 0.0 3.58543 -0.0 -0.0 Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo benchmark -3.58529 0.0 0.0 0.0 1.0 2.0 -256.4404 N test -3.58543 0.0 0.0 0.0 1.0 2.0 -256.4404 N Species Species TDDFT_Eigenvalues Total Total d d f f p benchmark N N 5.75350631766 5.0 5.0 0.0 0.0 0.0 0.0 3.14 test N N 5.75350509165 5.0 5.0 0.0 0.0 0.0 0.0 3.14 p s s benchmark 3.14 1.86 1.86 test 3.14 1.86 1.86 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename N2-PBE-spin.param .param) 2> test.err.141216.inp=N2-PBE-spin.param >&2 && mv $(basename N2-PBE-spin.param .param).castep test.out.141216.inp=N2-PBE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-PBE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-PBE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe. Passed. AbsSpin Charge Charge Energy Energy Force Force benchmark 1e-06 -0.0 0.0 -530.23961933 0.0 3.60363 0.0 test 1e-06 0.0 0.0 -530.23961933 0.0 3.60252 -0.0 Force Force Force Force Identity_Diff Ion Ion PS_Energy benchmark 0.0 -3.60363 0.0 0.0 0.0 1.0 2.0 -258.0326 test -0.0 -3.60252 0.0 0.0 0.0 1.0 2.0 -258.0326 Pseudo Species Species Spin Spin Spin TDDFT_Eigenvalues Total Total benchmark N N N -0.0 0.0 0.0 3.76149632415 5.0 5.0 test N N N 0.0 0.0 0.0 3.76149627159 5.0 5.0 d d f f p p s s benchmark 0.0 0.0 0.0 0.0 3.14 3.14 1.86 1.86 test 0.0 0.0 0.0 0.0 3.14 3.14 1.86 1.86 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename N2-PBE0-spin.param .param) 2> test.err.141216.inp=N2-PBE0-spin.param >&2 && mv $(basename N2-PBE0-spin.param .param).castep test.out.141216.inp=N2-PBE0-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-PBE0-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-PBE0-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe. Passed. AbsSpin Charge Charge Energy Energy Force Force benchmark 5e-06 -0.0 -0.0 -518.1378579 0.0 0.45076 0.0 test 5e-06 0.0 0.0 -518.1378579 0.0 0.45076 -0.0 Force Force Force Force Identity_Diff Ion Ion PS_Energy benchmark 0.0 -0.45076 0.0 0.0 0.0 1.0 2.0 -249.1731 test -0.0 -0.45076 0.0 0.0 0.0 1.0 2.0 -249.1731 Pseudo Species Species Spin Spin Spin TDDFT_Eigenvalues Total Total benchmark N N N -0.0 0.0 0.0 4.19570409562 5.0 5.0 test N N N -0.0 -0.0 -0.0 4.19564568236 5.0 5.0 d d f f p p s s benchmark 0.0 0.0 0.0 0.0 3.11 3.11 1.89 1.89 test 0.0 0.0 0.0 0.0 3.11 3.11 1.89 1.89 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename N2-PBE.param .param) 2> test.err.141216.inp=N2-PBE.param >&2 && mv $(basename N2-PBE.param .param).castep test.out.141216.inp=N2-PBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-PBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-PBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe. Passed. Charge Charge Energy Energy Force Force Force benchmark 0.0 0.0 -530.23961933 0.0 3.59275 0.0 0.0 test -0.0 -0.0 -530.23961933 0.0 3.59286 -0.0 -0.0 Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo benchmark -3.59275 0.0 0.0 0.0 1.0 2.0 -258.0326 N test -3.59286 0.0 0.0 0.0 1.0 2.0 -258.0326 N Species Species TDDFT_Eigenvalues Total Total d d f f p benchmark N N 5.69988975317 5.0 5.0 0.0 0.0 0.0 0.0 3.14 test N N 5.69989069797 5.0 5.0 0.0 0.0 0.0 0.0 3.14 p s s benchmark 3.14 1.86 1.86 test 3.14 1.86 1.86 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename N2-LDA-cg.param .param) 2> test.err.141216.inp=N2-LDA-cg.param >&2 && mv $(basename N2-LDA-cg.param .param).castep test.out.141216.inp=N2-LDA-cg.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-LDA-cg.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-LDA-cg.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe. Passed. Charge Charge Energy Energy Force Force Force benchmark -0.0 0.0 -527.59007561 0.0 3.58543 0.0 0.0 test 0.0 0.0 -527.59007561 0.0 3.58553 -0.0 -0.0 Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo benchmark -3.58543 0.0 0.0 0.0 1.0 2.0 -256.4404 N test -3.58553 0.0 0.0 0.0 1.0 2.0 -256.4404 N Species Species TDDFT_Eigenvalues Total Total d d f f p benchmark N N 5.75350315969 5.0 5.0 0.0 0.0 0.0 0.0 3.14 test N N 5.7535028571 5.0 5.0 0.0 0.0 0.0 0.0 3.14 p s s benchmark 3.14 1.86 1.86 test 3.14 1.86 1.86 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename N2-PBE0.param .param) 2> test.err.141216.inp=N2-PBE0.param >&2 && mv $(basename N2-PBE0.param .param).castep test.out.141216.inp=N2-PBE0.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-PBE0.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-PBE0.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe. Passed. Charge Charge Energy Energy Force Force Force benchmark 0.0 0.0 -518.1378579 0.0 0.45076 0.0 0.0 test 0.0 0.0 -518.1378579 0.0 0.45076 -0.0 -0.0 Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo benchmark -0.45076 0.0 0.0 0.0 1.0 2.0 -249.1731 N test -0.45076 0.0 0.0 0.0 1.0 2.0 -249.1731 N Species Species TDDFT_Eigenvalues Total Total d d f f p benchmark N N 6.12079145761 5.0 5.0 0.0 0.0 0.0 0.0 3.11 test N N 6.12077826053 5.0 5.0 0.0 0.0 0.0 0.0 3.11 p s s benchmark 3.11 1.89 1.89 test 3.11 1.89 1.89 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename N2-LDA-spin.param .param) 2> test.err.141216.inp=N2-LDA-spin.param >&2 && mv $(basename N2-LDA-spin.param .param).castep test.out.141216.inp=N2-LDA-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-LDA-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-LDA-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe. Passed. AbsSpin Charge Charge Energy Energy Force Force benchmark 0.0 -0.0 0.0 -527.59007697 0.0 3.67083 0.0 test 3e-06 0.0 0.0 -527.59007697 0.0 3.67074 -0.0 Force Force Force Force Identity_Diff Ion Ion PS_Energy benchmark 0.0 -3.67083 0.0 0.0 0.0 1.0 2.0 -256.4404 test -0.0 -3.67074 0.0 0.0 0.0 1.0 2.0 -256.4404 Pseudo Species Species Spin Spin Spin TDDFT_Eigenvalues Total Total benchmark N N N -0.0 -0.0 -0.0 4.24878749177 5.0 5.0 test N N N -0.0 0.0 0.0 4.24878291795 5.0 5.0 d d f f p p s s benchmark 0.0 0.0 0.0 0.0 3.14 3.14 1.86 1.86 test 0.0 0.0 0.0 0.0 3.14 3.14 1.86 1.86 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename N2-LDA.param .param) 2> test.err.141216.inp=N2-LDA.param >&2 && mv $(basename N2-LDA.param .param).castep test.out.141216.inp=N2-LDA.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spectral Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-LDA.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spectral. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-LDA.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spectral. Passed. Charge Charge Energy Force Force Force Force benchmark -0.0 0.0 -527.59007561 -8.27769 0.0 0.0 8.27769 test 0.0 0.0 -527.59007561 -8.27769 0.0 0.0 8.27769 Force Force Identity_Diff Ion Ion PS_Energy Pseudo Species benchmark 0.0 0.0 0.0 1.0 2.0 -256.4404 N N test -0.0 -0.0 0.0 1.0 2.0 -256.4404 N N Species TDDFT_Eigenvalues TDDFT_Eigenvalues TDDFT_Eigenvalues benchmark N 5.75350276603 6.40209472026 6.40294924043 test N 5.75350295823 6.4020950958 6.40294913231 TDDFT_Eigenvalues TDDFT_Eigenvalues TDDFT_Eigenvalues benchmark 6.80728740962 6.80728813651 8.41652644931 test 6.80728745071 6.80728786171 8.41652596081 TDDFT_Eigenvalues TDDFT_Eigenvalues TDDFT_Eigenvalues benchmark 8.41652764141 8.91971727587 11.5317815972 test 8.41652691102 8.91971604373 11.5317807526 TDDFT_Eigenvalues Total Total d d f f p p s s benchmark 11.7423153577 5.0 5.0 0.0 0.0 0.0 0.0 3.14 3.14 1.86 1.86 test 11.7423144342 5.0 5.0 0.0 0.0 0.0 0.0 3.14 3.14 1.86 1.86 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename BC2N-geom.param .param) 2> test.err.141216.inp=BC2N-geom.param >&2 && mv $(basename BC2N-geom.param .param).castep test.out.141216.inp=BC2N-geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/BC2N-geom Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=BC2N-geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/BC2N-geom. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=BC2N-geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/BC2N-geom. Passed. Charge Charge Charge Charge Charge Charge Charge Charge Energy benchmark 0.46 0.46 -0.3 -0.3 0.2 0.2 -0.36 -0.36 -1317.7038525 test 0.46 0.46 -0.3 -0.3 0.2 0.2 -0.36 -0.36 -1317.7038525 Energy Energy Energy Energy Force benchmark -1317.70586732 -1317.70711555 -1317.70717524 -1317.70721572 -0.0 test -1317.70586927 -1317.70711437 -1317.70717485 -1317.70721552 -0.0 Force Force Force Force Force Force Force benchmark 0.09078 0.0 0.0 -0.09078 0.0 0.06366 0.0 test 0.09136 0.0 0.0 -0.09136 0.0 0.06397 0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.06366 0.0 0.0 0.0 -0.35418 0.0 test 0.0 -0.06397 0.0 0.0 0.0 -0.35453 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.35418 0.0 0.13374 0.0 0.0 -0.13374 test 0.0 0.35453 0.0 0.13388 0.0 0.0 -0.13388 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 0.03344 0.0 0.0 -0.03344 test 0.0 0.0 0.0 0.03306 0.0 0.0 -0.03306 Force Force Force Force Force Force Force benchmark 0.0 0.04141 0.0 0.0 -0.04141 0.0 0.0 test 0.0 0.04096 0.0 0.0 -0.04096 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.21221 0.0 0.0 0.21221 0.0 0.09985 test 0.0 -0.21195 0.0 0.0 0.21195 0.0 0.09993 Force Force Force Force Force Force Force benchmark 0.0 0.0 -0.09985 0.0 0.0 0.0 -0.05129 test 0.0 0.0 -0.09993 0.0 0.0 0.0 -0.05111 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.05129 0.0 0.01011 0.0 0.0 test 0.0 0.0 0.05111 0.0 0.01006 0.0 0.0 Force Force Force Force Force Force Force benchmark -0.01011 0.0 0.0 0.0 0.0015 0.0 0.0 test -0.01006 0.0 0.0 0.0 0.00032 0.0 0.0 Force Force Force Force Force Force Force benchmark -0.0015 0.0 0.04176 0.0 0.0 -0.04176 0.0 test -0.00032 0.0 0.04225 0.0 0.0 -0.04225 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 -0.0305 0.0 0.0 0.0305 0.0 test 0.0 0.0 -0.03076 0.0 0.0 0.03076 0.0 Force Force Force Force Force Force Force benchmark 0.00578 0.0 0.0 -0.00578 0.0 0.0 0.0 test 0.00573 0.0 0.0 -0.00573 0.0 0.0 0.0 Force Force Force Force Force Force Force benchmark -0.00056 0.0 -0.0 0.00056 0.0 0.02564 0.0 test -0.00054 0.0 0.0 0.00054 0.0 0.02565 0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.02564 0.0 0.0 0.0 -0.00219 0.0 test 0.0 -0.02565 0.0 0.0 0.0 -0.00313 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.00219 0.0 -0.00243 0.0 0.0 0.00243 test 0.0 0.00313 0.0 -0.00258 0.0 0.0 0.00258 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 -0.00067 0.0 0.0 0.00067 test 0.0 0.0 0.0 0.00109 0.0 0.0 -0.00109 Force Force Force Force Force Force Force benchmark 0.0 -0.00258 0.0 0.0 0.00258 0.0 0.0 test 0.0 -0.00311 0.0 0.0 0.00311 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.00219 0.0 0.0 0.00219 0.0 -0.00243 test 0.0 -0.00313 0.0 0.0 0.00313 0.0 -0.00258 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.00243 0.0 0.0 0.0 -0.00067 test 0.0 0.0 0.00258 0.0 0.0 0.0 0.00109 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.00067 0.0 -0.00258 0.0 0.0 test 0.0 0.0 -0.00109 0.0 -0.00311 0.0 0.0 Force Force Force FreeEnergy FreeEnergy benchmark 0.00258 0.0 0.0 -1317.7038525 -1317.70586732 test 0.00311 0.0 0.0 -1317.7038525 -1317.70586927 FreeEnergy FreeEnergy FreeEnergy Identity_Diff benchmark -1317.70711555 -1317.70717524 -1317.70721572 0.0 test -1317.70711437 -1317.70717485 -1317.70721552 0.0 Identity_Diff Identity_Diff Ion Ion Ion Ion Ion Ion Ion Ion PS_Energy benchmark 0.0 0.0 1.0 2.0 1.0 2.0 3.0 4.0 1.0 2.0 -70.1517 test 0.0 0.0 1.0 2.0 1.0 2.0 3.0 4.0 1.0 2.0 -70.1517 PS_Energy PS_Energy Pseudo Pseudo Pseudo Species Species Species benchmark -145.2891 -260.5166 B C N B B C test -145.2891 -260.5166 B C N B B C Species Species Species Species Species Total Total Total Total Total benchmark C C C N N 2.54 2.54 4.3 4.3 3.8 test C C C N N 2.54 2.54 4.3 4.3 3.8 Total Total Total d d d d d d d d f f f f f benchmark 3.8 5.36 5.36 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test 3.8 5.36 5.36 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 f f f p p p p p p p p s s s benchmark 0.0 0.0 0.0 1.94 1.94 3.22 3.22 2.74 2.74 3.91 3.91 0.6 0.6 1.08 test 0.0 0.0 0.0 1.94 1.94 3.22 3.22 2.74 2.74 3.91 3.91 0.6 0.6 1.08 s s s s s benchmark 1.08 1.07 1.07 1.45 1.45 test 1.08 1.07 1.07 1.45 1.45 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename polyacetylene-constr.param .param) 2> test.err.141216.inp=polyacetylene-constr.param >&2 && mv $(basename polyacetylene-constr.param .param).castep test.out.141216.inp=polyacetylene-constr.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Constraints Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=polyacetylene-constr.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Constraints. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=polyacetylene-constr.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Constraints. Passed. Charge Charge Charge Charge Energy Energy Energy benchmark 0.28 0.28 -0.28 -0.28 -341.43021158 -341.50118159 -341.55308283 test 0.28 0.28 -0.28 -0.28 -341.43021158 -341.50118159 -341.55308283 Energy Energy Energy Energy Energy benchmark -341.5613881 -341.56697397 -341.57078715 -341.57250971 -341.5741242 test -341.5613881 -341.56697397 -341.57078715 -341.57250971 -341.5741242 Energy Energy Energy Energy Energy benchmark -341.57510142 -341.57319869 -341.57177251 -341.57242073 -341.57294015 test -341.57510142 -341.57319869 -341.57177251 -341.57242073 -341.57294015 Energy Energy Energy Energy Energy benchmark -341.5733538 -341.57368649 -341.57395355 -341.57416849 -341.5743422 test -341.5733538 -341.57368649 -341.57395355 -341.57416849 -341.5743422 Energy Energy Force Force Force Force benchmark -341.57448274 -341.57459662 0.0 -0.53991 0.0 0.0 test -341.57448274 -341.57459662 0.0 -0.53991 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.53991 0.0 0.0 1.12901 -0.0 0.0 -1.12901 test 0.53991 0.0 0.0 1.12901 -0.0 0.0 -1.12901 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.1346 0.0 0.0 -0.1346 -0.0 test 0.0 0.0 0.1346 0.0 -0.0 -0.1346 0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.76721 0.0 0.0 0.76721 0.0 0.0 test 0.0 -0.76721 0.0 -0.0 0.76721 0.0 0.0 Force Force Force Force Force Force Force benchmark -0.20039 -0.0 -0.0 0.20039 -0.0 0.0 0.3686 test -0.20039 0.0 0.0 0.20039 0.0 0.0 0.3686 Force Force Force Force Force Force Force benchmark -0.0 0.0 -0.3686 -0.0 0.0 0.02601 0.0 test 0.0 0.0 -0.3686 -0.0 0.0 0.02601 0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.02601 0.0 0.0 -0.26675 0.0 -0.0 test 0.0 -0.02601 0.0 0.0 -0.26675 -0.0 -0.0 Force Force Force Force Force Force Force benchmark 0.26675 -0.0 0.0 -0.08193 0.0 0.0 0.08193 test 0.26675 -0.0 0.0 -0.08193 -0.0 0.0 0.08193 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.11409 -0.0 -0.0 -0.11409 0.0 test 0.0 0.0 0.11409 0.0 0.0 -0.11409 -0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.00366 0.0 0.0 0.00366 -0.0 0.0 test 0.0 -0.00366 -0.0 0.0 0.00366 0.0 -0.0 Force Force Force Force Force Force Force benchmark -0.09599 -0.0 0.0 0.09599 0.0 0.0 -0.03611 test -0.09599 0.0 0.0 0.09599 0.0 0.0 -0.03611 Force Force Force Force Force Force Force benchmark -0.0 0.0 0.03611 0.0 0.0 0.02717 -0.0 test 0.0 0.0 0.03611 -0.0 0.0 0.02717 -0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.02717 -0.0 0.0 -0.01117 -0.0 -0.0 test 0.0 -0.02717 -0.0 0.0 -0.01117 -0.0 0.0 Force Force Force Force Force Force Force benchmark 0.01117 0.0 0.0 -0.03335 -0.0 -0.0 0.03335 test 0.01117 0.0 0.0 -0.03335 -0.0 0.0 0.03335 Force Force Force Force Force Force Force benchmark 0.0 0.0 -0.01754 0.0 0.0 0.01754 0.0 test 0.0 0.0 -0.01754 0.0 0.0 0.01754 0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.00682 -0.0 0.0 0.00682 0.0 0.0 test -0.0 -0.00682 0.0 0.0 0.00682 -0.0 -0.0 Force Force Force Force Force Force Force benchmark -0.01295 0.0 -0.0 0.01295 0.0 -0.0 -0.00846 test -0.01295 0.0 0.0 0.01295 0.0 0.0 -0.00846 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.00846 0.0 0.0 -0.01001 0.0 test -0.0 0.0 0.00846 0.0 0.0 -0.01001 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.01001 0.0 0.0 -0.00834 0.0 0.0 test -0.0 0.01001 0.0 0.0 -0.00834 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.00834 0.0 0.0 -0.00841 0.0 0.0 0.00841 test 0.00834 -0.0 0.0 -0.00841 0.0 0.0 0.00841 Force Force Force Force Force Force Force benchmark 0.0 0.0 -0.00567 0.0 0.0 0.00567 0.0 test 0.0 0.0 -0.00567 -0.0 -0.0 0.00567 0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.00669 0.0 0.0 0.00669 0.0 -0.0 test 0.0 -0.00669 0.0 0.0 0.00669 -0.0 0.0 Force Force Force Force Force Force Force benchmark -0.00479 -0.0 0.0 0.00479 -0.0 0.0 -0.00536 test -0.00479 -0.0 0.0 0.00479 0.0 0.0 -0.00536 Force Force Force Force Force Force Force benchmark -0.0 0.0 0.00536 0.0 0.0 -0.00408 0.0 test 0.0 0.0 0.00536 0.0 0.0 -0.00408 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.00408 0.0 0.0 -0.0044 -0.0 0.0 test -0.0 0.00408 0.0 0.0 -0.0044 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0044 0.0 0.0 -0.00323 0.0 0.0 0.00323 test 0.0044 0.0 0.0 -0.00323 -0.0 0.0 0.00323 Force Force Force Force Force Force Force benchmark 0.0 0.0 -0.00357 0.0 0.0 0.00357 0.0 test 0.0 0.0 -0.00357 0.0 0.0 0.00357 -0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.00266 0.0 0.0 0.00266 0.0 0.0 test 0.0 -0.00266 0.0 -0.0 0.00266 0.0 0.0 Force Force Force Force Force Force Force benchmark -0.00291 0.0 0.0 0.00291 -0.0 0.0 -0.00217 test -0.00291 0.0 0.0 0.00291 -0.0 -0.0 -0.00217 Force Force Force Force Force Force Force benchmark -0.0 -0.0 0.00217 0.0 0.0 -0.00237 0.0 test 0.0 0.0 0.00217 0.0 0.0 -0.00237 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.00237 0.0 0.0 -0.00177 0.0 -0.0 test 0.0 0.00237 -0.0 0.0 -0.00177 0.0 -0.0 Force Force Force Force Force Force Force benchmark 0.00177 0.0 0.0 -0.00237 0.0 0.0 0.00237 test 0.00177 -0.0 0.0 -0.00237 0.0 0.0 0.00237 Force Force Force Force Force Force Force benchmark 0.0 0.0 -0.00177 0.0 -0.0 0.00177 0.0 test -0.0 0.0 -0.00177 0.0 -0.0 0.00177 -0.0 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -341.45842106 -341.52939107 -341.58129231 -341.58959758 -341.59518345 test -341.45842106 -341.52939107 -341.58129231 -341.58959758 -341.59518345 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -341.59899663 -341.60071919 -341.60233368 -341.6033109 -341.60140817 test -341.59899663 -341.60071919 -341.60233368 -341.6033109 -341.60140817 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -341.59998199 -341.60063021 -341.60114963 -341.60156328 -341.60189597 test -341.59998199 -341.60063021 -341.60114963 -341.60156328 -341.60189597 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -341.60216303 -341.60237797 -341.60255168 -341.60269222 -341.6028061 test -341.60216303 -341.60237797 -341.60255168 -341.60269222 -341.6028061 Identity_Diff Identity_Diff Ion Ion Ion Ion PS_Energy PS_Energy Pseudo benchmark 0.0 0.0 1.0 2.0 1.0 2.0 -145.3489 -12.0991 C test 0.0 0.0 1.0 2.0 1.0 2.0 -145.3489 -12.0991 C Pseudo Species Species Species Species Stress Stress Stress benchmark H H H C C 2.89374 0.0 0.0 test H H H C C 2.89374 0.0 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -1.75255 0.0 -1.06644 2.89374 0.0 0.0 -1.75255 test -1.75255 0.0 -1.06644 2.89374 0.0 0.0 -1.75255 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -1.06644 2.89374 0.0 0.0 -1.75255 0.0 test 0.0 -1.06644 2.89374 0.0 0.0 -1.75255 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -1.06644 2.89374 0.0 0.0 -1.75255 0.0 -1.06644 test -1.06644 2.89374 0.0 0.0 -1.75255 0.0 -1.06644 Stress Stress Stress Stress Stress Stress Stress benchmark 2.89374 0.0 0.0 -1.75255 0.0 -1.06644 2.89374 test 2.89374 0.0 0.0 -1.75255 0.0 -1.06644 2.89374 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 0.0 -1.75255 0.0 -1.06644 2.89374 0.0 test 0.0 0.0 -1.75255 0.0 -1.06644 2.89374 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -1.75255 0.0 -1.06644 2.89374 0.0 0.0 test 0.0 -1.75255 0.0 -1.06644 2.89374 0.0 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -1.75255 0.0 -1.06644 2.89374 0.0 0.0 -1.75255 test -1.75255 0.0 -1.06644 2.89374 0.0 0.0 -1.75255 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -1.06644 2.89374 0.0 0.0 -1.75255 0.0 test 0.0 -1.06644 2.89374 0.0 0.0 -1.75255 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -1.06644 2.89374 0.0 0.0 -1.75255 0.0 -1.06644 test -1.06644 2.89374 0.0 0.0 -1.75255 0.0 -1.06644 Stress Stress Stress Stress Stress Stress Stress benchmark 2.89374 0.0 0.0 -1.75255 0.0 -1.06644 2.89374 test 2.89374 0.0 0.0 -1.75255 0.0 -1.06644 2.89374 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 0.0 -1.75255 0.0 -1.06644 2.89374 0.0 test 0.0 0.0 -1.75255 0.0 -1.06644 2.89374 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -1.75255 0.0 -1.06644 2.89374 0.0 0.0 test 0.0 -1.75255 0.0 -1.06644 2.89374 0.0 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -1.75255 0.0 -1.06644 2.89374 0.0 0.0 -1.75255 test -1.75255 0.0 -1.06644 2.89374 0.0 0.0 -1.75255 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -1.06644 2.89374 0.0 0.0 -1.75255 0.0 test 0.0 -1.06644 2.89374 0.0 0.0 -1.75255 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -1.06644 2.89374 0.0 0.0 -1.75255 0.0 -1.06644 test -1.06644 2.89374 0.0 0.0 -1.75255 0.0 -1.06644 Stress Stress Stress Stress Stress Stress Stress benchmark 2.89374 0.0 0.0 -1.75255 0.0 -1.06644 2.89374 test 2.89374 0.0 0.0 -1.75255 0.0 -1.06644 2.89374 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 0.0 -1.75255 0.0 -1.06644 2.89374 0.0 test 0.0 0.0 -1.75255 0.0 -1.06644 2.89374 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -1.75255 0.0 -1.06644 2.89374 0.0 0.0 test 0.0 -1.75255 0.0 -1.06644 2.89374 0.0 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -1.75255 0.0 -1.06644 2.89374 0.0 0.0 -1.75255 test -1.75255 0.0 -1.06644 2.89374 0.0 0.0 -1.75255 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -1.06644 2.89374 0.0 0.0 -1.75255 0.0 test 0.0 -1.06644 2.89374 0.0 0.0 -1.75255 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -1.06644 2.89374 0.0 0.0 -1.75255 0.0 -1.06644 test -1.06644 2.89374 0.0 0.0 -1.75255 0.0 -1.06644 Stress Stress Stress Stress Stress Stress Stress benchmark 2.89374 0.0 0.0 -1.75255 0.0 -1.06644 2.89374 test 2.89374 0.0 0.0 -1.75255 0.0 -1.06644 2.89374 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 0.0 -1.75255 0.0 -1.06644 2.89374 0.0 test 0.0 0.0 -1.75255 0.0 -1.06644 2.89374 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -1.75255 0.0 -1.06644 2.89374 0.0 0.0 test 0.0 -1.75255 0.0 -1.06644 2.89374 0.0 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -1.75255 0.0 -1.06644 2.89374 0.0 0.0 -1.75255 test -1.75255 0.0 -1.06644 2.89374 0.0 0.0 -1.75255 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -1.06644 2.89374 0.0 0.0 -1.75255 0.0 test 0.0 -1.06644 2.89374 0.0 0.0 -1.75255 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -1.06644 2.89374 0.0 0.0 -1.75255 0.0 -1.06644 test -1.06644 2.89374 0.0 0.0 -1.75255 0.0 -1.06644 Stress Stress Stress Stress Stress Stress Stress benchmark 2.89374 0.0 0.0 -1.75255 0.0 -1.06644 2.89374 test 2.89374 0.0 0.0 -1.75255 0.0 -1.06644 2.89374 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 0.0 -1.75255 0.0 -1.06644 2.89374 0.0 test 0.0 0.0 -1.75255 0.0 -1.06644 2.89374 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -1.75255 0.0 -1.06644 2.89374 0.0 0.0 test 0.0 -1.75255 0.0 -1.06644 2.89374 0.0 0.0 Stress Stress Stress Total Total Total Total d d d d benchmark -1.75255 0.0 -1.06644 0.72 0.72 4.28 4.28 0.0 0.0 0.0 0.0 test -1.75255 0.0 -1.06644 0.72 0.72 4.28 4.28 0.0 0.0 0.0 0.0 dEtot/dlogE f f f f p p p p s s s s benchmark -2.34522 0.0 0.0 0.0 0.0 0.0 0.0 3.11 3.11 0.72 0.72 1.17 1.17 test -2.34522 0.0 0.0 0.0 0.0 0.0 0.0 3.11 3.11 0.72 0.72 1.17 1.17 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si8-Constr.param .param) 2> test.err.141216.inp=Si8-Constr.param >&2 && mv $(basename Si8-Constr.param .param).castep test.out.141216.inp=Si8-Constr.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Constraints Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-Constr.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Constraints. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-Constr.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Constraints. Passed. Charge Charge Charge Charge Charge Charge Charge Charge Energy benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -864.55639676 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -864.55639676 Force Force Force Force Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 -0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 Force Force Force Force Force Force Force Force Force Force Force benchmark 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test -0.0 -0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 Force Force FreeEnergy Identity_Diff Ion Ion Ion Ion Ion Ion Ion benchmark -0.0 0.0 -864.55639676 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 test 0.0 0.0 -864.55639676 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 Ion PS_Energy Pseudo Species Species Species Species Species Species benchmark 8.0 -102.1518 Si Si Si Si Si Si Si test 8.0 -102.1518 Si Si Si Si Si Si Si Species Species Total Total Total Total Total Total Total Total d benchmark Si Si 4.0 4.0 4.0 4.0 4.0 4.0 4.0 4.0 0.0 test Si Si 4.0 4.0 4.0 4.0 4.0 4.0 4.0 4.0 0.0 d d d d d d d f f f f f f f f p p benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.65 2.65 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.65 2.65 p p p p p p s s s s s s s s benchmark 2.65 2.65 2.65 2.65 2.65 2.65 1.35 1.35 1.35 1.35 1.35 1.35 1.35 1.35 test 2.65 2.65 2.65 2.65 2.65 2.65 1.35 1.35 1.35 1.35 1.35 1.35 1.35 1.35 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si8-nonlinear.param .param) 2> test.err.141216.inp=Si8-nonlinear.param >&2 && mv $(basename Si8-nonlinear.param .param).castep test.out.141216.inp=Si8-nonlinear.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Constraints Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-nonlinear.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Constraints. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-nonlinear.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Constraints. Passed. Energy Energy Energy Energy Energy benchmark -864.1663104 -864.26229141 -864.45053809 -864.49660395 -864.49852152 test -864.1663104 -864.26229062 -864.45053756 -864.49660359 -864.49852119 Energy Energy Energy Energy Energy benchmark -864.49866473 -864.49862175 -864.49857152 -864.49854273 -864.49847161 test -864.49866452 -864.49862167 -864.49857148 -864.49854269 -864.49847158 Energy Energy Energy Energy Force benchmark -864.49836102 -864.49830192 -864.49828194 -864.49827298 0.72523 test -864.49836101 -864.49830192 -864.49828194 -864.49827298 0.72529 Force Force Force Force Force Force Force benchmark 0.63869 0.67594 0.00819 0.26937 0.30027 0.62408 -0.41489 test 0.63868 0.67596 0.00819 0.26936 0.30025 0.624 -0.4149 Force Force Force Force Force Force Force benchmark 0.58813 0.49332 0.42586 -0.22275 0.17087 -0.23248 0.14254 test 0.58814 0.49333 0.42585 -0.22275 0.17084 -0.23244 0.14252 Force Force Force Force Force Force Force benchmark -1.88522 -0.92171 -1.36132 -0.30696 0.11736 0.14166 0.17049 test -1.88522 -0.92172 -1.3613 -0.30695 0.1174 0.14166 0.17051 Force Force Force Force Force Force Force benchmark 0.1178 -0.26448 0.70229 0.63821 0.66562 0.00815 0.21408 test 0.11776 -0.26448 0.70228 0.63821 0.66561 0.00815 0.21408 Force Force Force Force Force Force Force benchmark 0.23795 0.48454 -0.30351 0.45874 0.38468 0.33874 -0.16339 test 0.23795 0.48455 -0.30351 0.45874 0.38468 0.33874 -0.16339 Force Force Force Force Force Force Force benchmark 0.11285 -0.17474 0.08558 -1.58022 -0.86536 -1.18076 -0.22324 test 0.11285 -0.17474 0.08558 -1.58022 -0.86535 -1.18076 -0.22324 Force Force Force Force Force Force Force benchmark 0.07651 0.08955 0.11095 0.07606 -0.19329 0.5236 0.52248 test 0.07651 0.08955 0.11095 0.07607 -0.19329 0.52359 0.52248 Force Force Force Force Force Force Force benchmark 0.52349 -0.01025 0.05693 0.05223 0.10868 -0.07538 0.10991 test 0.52349 -0.01025 0.05693 0.05223 0.10868 -0.07538 0.10991 Force Force Force Force Force Force Force benchmark 0.07364 0.10678 -0.03511 -0.03424 -0.00711 -0.04979 -0.63531 test 0.07364 0.10678 -0.03511 -0.03424 -0.00711 -0.04979 -0.63531 Force Force Force Force Force Force Force benchmark -0.55501 -0.58118 0.02299 -0.02432 -0.03467 -0.0491 -0.02438 test -0.55501 -0.58118 0.02299 -0.02432 -0.03467 -0.0491 -0.02437 Force Force Force Force Force Force Force benchmark 0.01511 0.28857 0.3067 0.29957 -0.02676 -0.03782 -0.05679 test 0.01511 0.28856 0.3067 0.29956 -0.02676 -0.03782 -0.05679 Force Force Force Force Force Force Force benchmark -0.09211 0.00864 -0.08155 -0.10241 -0.02405 0.01767 -0.08198 test -0.09211 0.00864 -0.08154 -0.10241 -0.02405 0.01767 -0.08198 Force Force Force Force Force Force Force benchmark 0.09731 -0.1053 -0.05907 -0.21418 -0.13976 0.18212 -0.06818 test 0.09731 -0.1053 -0.05907 -0.21418 -0.13976 0.18212 -0.06818 Force Force Force Force Force Force Force benchmark -0.08282 -0.10834 -0.06842 0.14898 0.18354 0.20138 0.19402 test -0.08282 -0.10834 -0.06841 0.14898 0.18353 0.20138 0.19402 Force Force Force Force Force Force Force benchmark -0.03395 -0.04763 -0.06488 -0.11278 0.01546 -0.10308 -0.11805 test -0.03395 -0.04763 -0.06488 -0.11277 0.01546 -0.10307 -0.11805 Force Force Force Force Force Force Force benchmark -0.04177 0.01844 -0.07105 0.10117 -0.0966 0.06816 -0.10244 test -0.04177 0.01844 -0.07105 0.10117 -0.09659 0.06816 -0.10244 Force Force Force Force Force Force Force benchmark -0.02388 0.18143 -0.06299 -0.07441 -0.0973 -0.06319 0.15038 test -0.02388 0.18143 -0.06299 -0.07441 -0.0973 -0.06318 0.15037 Force Force Force Force Force Force Force benchmark 0.06762 0.08102 0.07474 -0.03886 -0.03604 -0.04531 -0.08908 test 0.06761 0.08102 0.07473 -0.03886 -0.03604 -0.04531 -0.08908 Force Force Force Force Force Force Force benchmark 0.00882 -0.08337 -0.09063 -0.03528 0.00677 -0.03707 0.07402 test 0.00882 -0.08337 -0.09063 -0.03528 0.00677 -0.03707 0.07402 Force Force Force Force Force Force Force benchmark -0.06226 0.12186 -0.01333 0.04705 0.1242 -0.03964 -0.04413 test -0.06226 0.12186 -0.01333 0.04705 0.1242 -0.03964 -0.04412 Force Force Force Force Force Force Force benchmark -0.05804 -0.03956 0.10651 -0.00744 -0.00083 -0.00514 -0.0362 test -0.05804 -0.03956 0.10651 -0.00744 -0.00083 -0.00514 -0.0362 Force Force Force Force Force Force Force benchmark -0.00935 -0.00804 -0.0308 -0.00757 -0.03053 -0.03203 -0.00849 test -0.00935 -0.00803 -0.03079 -0.00757 -0.03053 -0.03203 -0.00849 Force Force Force Force Force Force Force benchmark -0.01078 0.00417 0.02789 -0.0171 0.07494 0.01547 0.04107 test -0.01078 0.00417 0.02789 -0.0171 0.07494 0.01547 0.04107 Force Force Force Force Force Force Force benchmark 0.0354 -0.0087 -0.00572 -0.00803 -0.00841 0.03623 -0.0064 test 0.0354 -0.0087 -0.00572 -0.00803 -0.00841 0.03623 -0.00641 Force Force Force Force Force Force Force benchmark -0.00325 -0.0062 -0.02906 0.00293 0.00763 -0.00165 -0.01471 test -0.00324 -0.0062 -0.02906 0.00294 0.00763 -0.00164 -0.01471 Force Force Force Force Force Force Force benchmark -0.00315 -0.00412 0.00581 -0.01605 0.01549 0.00721 -0.00125 test -0.00315 -0.00412 0.00581 -0.01605 0.01549 0.0072 -0.00125 Force Force Force Force Force Force Force benchmark 0.01839 -0.00221 0.00604 -0.00045 0.00199 0.00654 0.00779 test 0.01839 -0.00221 0.00604 -0.00044 0.00198 0.00654 0.00779 Force Force Force Force Force Force Force benchmark 0.00223 0.00645 0.00017 0.00214 -0.00012 -0.02319 0.00407 test 0.00224 0.00645 0.00016 0.00214 -0.00012 -0.02318 0.00407 Force Force Force Force Force Force Force benchmark 0.00858 0.00299 -0.01364 0.0015 0.00041 0.00725 -0.01415 test 0.00858 0.003 -0.01364 0.0015 0.00041 0.00725 -0.01415 Force Force Force Force Force Force Force benchmark 0.0138 0.00325 0.00031 0.00329 -0.00872 -0.00419 -0.0052 test 0.0138 0.00325 0.00031 0.00329 -0.00871 -0.00419 -0.00519 Force Force Force Force Force Force Force benchmark 0.00272 0.00665 0.00773 0.00293 0.00142 0.00641 0.00694 test 0.00272 0.00665 0.00773 0.00293 0.00142 0.00641 0.00694 Force Force Force Force Force Force Force benchmark 0.00574 -0.0133 0.00334 0.00669 0.00536 -0.00986 0.00431 test 0.00574 -0.0133 0.00334 0.00669 0.00536 -0.00986 0.00431 Force Force Force Force Force Force Force benchmark 0.0031 0.0063 -0.00949 0.00853 -0.00015 0.0008 -0.00782 test 0.00309 0.0063 -0.00949 0.00853 -0.00015 0.0008 -0.00782 Force Force Force Force Force Force Force benchmark -0.01127 -0.01039 -0.00728 0.00229 0.00473 0.005 0.00242 test -0.01127 -0.01039 -0.00727 0.00229 0.00473 0.005 0.00242 Force Force Force Force Force Force Force benchmark -0.0024 0.00874 0.00765 0.00784 0.00022 0.001 0.00229 test -0.0024 0.00874 0.00765 0.00784 0.00022 0.001 0.00229 Force Force Force Force Force Force Force benchmark 0.00555 -0.00341 0.0053 0.0042 0.00298 -0.00228 0.00057 test 0.00555 -0.00341 0.0053 0.0042 0.00298 -0.00228 0.00057 Force Force Force Force Force Force Force benchmark -0.00343 0.00092 -0.01218 -0.00712 -0.0098 -0.00766 0.00115 test -0.00343 0.00092 -0.01218 -0.00712 -0.00979 -0.00766 0.00115 Force Force Force Force Force Force Force benchmark 0.0014 0.00055 0.00116 -0.00568 0.0055 0.00411 0.00498 test 0.0014 0.00055 0.00116 -0.00568 0.0055 0.00411 0.00498 Force Force Force Force Force Force Force benchmark 0.00759 -0.00101 -0.00142 0.00366 0.00091 0.00422 0.00318 test 0.00759 -0.00101 -0.00142 0.00366 0.00091 0.00422 0.00318 Force Force Force Force Force Force Force benchmark -4e-05 0.0021 -0.00422 -0.00458 0.00079 -0.00739 0.00026 test -4e-05 0.0021 -0.00422 -0.00458 0.00079 -0.00739 0.00026 Force Force Force Force Force Force Force benchmark -0.00335 -0.00624 0.0002 -0.00097 -0.00209 0.00014 -0.00634 test -0.00335 -0.00624 0.0002 -0.00097 -0.00209 0.00014 -0.00634 Force Force Force Force Force Force Force benchmark 0.0021 0.0011 0.00201 0.00859 -0.00159 -0.00265 0.00212 test 0.0021 0.0011 0.002 0.00859 -0.00159 -0.00265 0.00212 Force Force Force Force Force Force Force benchmark 0.00222 0.00299 0.00205 -0.00116 0.00312 -0.00502 -0.00435 test 0.00222 0.00299 0.00205 -0.00116 0.00312 -0.00502 -0.00435 Force Force Force Force Force Force Force benchmark 0.00067 -0.00255 0.00415 0.00111 -0.00483 -0.00016 -0.00165 test 0.00067 -0.00255 0.00415 0.00111 -0.00483 -0.00016 -0.00165 Force Force Force Force Force Force Force benchmark -0.00246 -0.00022 -0.00559 -5e-05 -0.00055 0.00019 0.0073 test -0.00246 -0.00022 -0.00559 -5e-05 -0.00055 0.00019 0.0073 Force Force Force Force Force Force Force benchmark -0.00148 -0.00275 0.00094 0.00238 0.00183 0.0011 -0.00141 test -0.00148 -0.00275 0.00094 0.00238 0.00183 0.0011 -0.00141 Force Force Force Force Force Force Force benchmark 0.00295 -0.00443 -0.00341 0.00045 0.00038 0.00519 0.00313 test 0.00295 -0.00443 -0.00341 0.00045 0.00038 0.00519 0.00313 Force Force Force Force Force Force Force benchmark -0.00311 -0.00033 -0.00172 -0.00213 -0.00038 -0.00408 -5e-05 test -0.00311 -0.00033 -0.00172 -0.00213 -0.00038 -0.00408 -5e-05 Force Force Force Force Force Force Force benchmark -0.00055 0.00019 0.0073 -0.00148 -0.00275 0.00094 0.00238 test -0.00055 0.00019 0.0073 -0.00148 -0.00275 0.00094 0.00238 Force Force Force Force Force Force Force benchmark 0.00183 0.0011 -0.00141 0.00295 -0.00443 -0.00341 0.00045 test 0.00183 0.0011 -0.00141 0.00295 -0.00443 -0.00341 0.00045 Force Force Force Force Force Force Force benchmark 0.00038 0.00519 0.00313 -0.00311 -0.00033 -0.00172 -0.00213 test 0.00038 0.00519 0.00313 -0.00311 -0.00033 -0.00172 -0.00213 Force Force FreeEnergy FreeEnergy FreeEnergy benchmark -0.00038 -0.00408 -864.1663104 -864.26229141 -864.45053809 test -0.00038 -0.00408 -864.1663104 -864.26229062 -864.45053756 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -864.49660395 -864.49852152 -864.49866473 -864.49862175 -864.49857152 test -864.49660359 -864.49852119 -864.49866452 -864.49862167 -864.49857148 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -864.49854273 -864.49847161 -864.49836102 -864.49830192 -864.49828194 test -864.49854269 -864.49847158 -864.49836101 -864.49830192 -864.49828194 FreeEnergy Identity_Diff PS_Energy Pseudo benchmark -864.49827298 0.0 -102.1518 Si test -864.49827298 0.0 -102.1518 Si Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-cellopt-fix_vol.param .param) 2> test.err.141216.inp=Si2-cellopt-fix_vol.param >&2 && mv $(basename Si2-cellopt-fix_vol.param .param).castep test.out.141216.inp=Si2-cellopt-fix_vol.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Constraints Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-cellopt-fix_vol.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Constraints. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-cellopt-fix_vol.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Constraints. Passed. Charge Charge Energy Energy Energy Energy benchmark 0.0 0.0 -216.41912422 -216.44582837 -216.46770772 -216.53806777 test 0.0 0.0 -216.41912422 -216.44582837 -216.46770772 -216.53806777 Energy Energy Energy Energy Energy benchmark -216.58085739 -216.60505206 -216.62115033 -216.63218737 -216.63974086 test -216.58085739 -216.60505206 -216.62115033 -216.63218737 -216.63974086 Energy Energy Energy Energy Energy benchmark -216.64451689 -216.64634066 -216.64724951 -216.64907628 -216.65040111 test -216.64451689 -216.64634066 -216.64724951 -216.64907628 -216.65040111 Energy Energy Energy Energy Energy benchmark -216.65047899 -216.65245178 -216.65310024 -216.6532568 -216.65456815 test -216.65047899 -216.65245178 -216.65310024 -216.6532568 -216.65456815 Energy Energy Energy Energy Energy benchmark -216.65475924 -216.65490019 -216.65522335 -216.65530885 -216.65537539 test -216.65475924 -216.65490019 -216.65522335 -216.65530885 -216.65537539 Energy Energy Energy Energy Energy benchmark -216.65542772 -216.65546917 -216.65550227 -216.65657751 -216.6572599 test -216.65542772 -216.65546917 -216.65550227 -216.65657751 -216.6572599 Energy Energy Energy Energy Force benchmark -216.65830592 -216.65832408 -216.65833899 -216.65835136 -0.0 test -216.65830592 -216.65832408 -216.65833899 -216.65835136 -0.0 Force Force Force Force Force Force Force benchmark 0.0 -1.08523 0.0 0.0 1.08523 0.0 0.0 test -0.0 -1.08523 0.0 0.0 1.08523 -0.0 0.0 Force Force Force Force Force Force Force benchmark -0.74708 -0.0 0.0 0.74708 -0.0 0.0 -0.53266 test -0.74708 0.0 0.0 0.74708 -0.0 0.0 -0.53266 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.53266 0.0 0.0 -0.38409 -0.0 test 0.0 0.0 0.53266 -0.0 0.0 -0.38409 0.0 Force Force Force Force Force Force Force benchmark -0.0 0.38409 0.0 0.0 -0.27454 -0.0 0.0 test 0.0 0.38409 -0.0 0.0 -0.27454 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.27454 -0.0 0.0 -0.19851 0.0 0.0 0.19851 test 0.27454 -0.0 0.0 -0.19851 0.0 0.0 0.19851 Force Force Force Force Force Force Force benchmark 0.0 0.0 -0.1369 -0.0 0.0 0.1369 0.0 test -0.0 0.0 -0.1369 0.0 0.0 0.1369 -0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.09425 -0.0 0.0 0.09425 0.0 -0.0 test -0.0 -0.09425 0.0 0.0 0.09425 -0.0 0.0 Force Force Force Force Force Force Force benchmark -0.06014 0.0 0.0 0.06014 -0.0 -0.0 -0.03555 test -0.06014 0.0 0.0 0.06014 0.0 0.0 -0.03555 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.03555 -0.0 -0.0 -0.01596 0.0 test -0.0 0.0 0.03555 -0.0 0.0 -0.01596 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.01596 -0.0 0.0 -0.00112 0.0 -0.0 test 0.0 0.01596 -0.0 0.0 -0.00112 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.00112 -0.0 0.0 0.01093 0.0 -0.0 -0.01093 test 0.00112 -0.0 0.0 0.01093 0.0 0.0 -0.01093 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.01881 0.0 0.0 -0.01881 0.0 test -0.0 -0.0 0.01881 0.0 0.0 -0.01881 -0.0 Force Force Force Force Force Force Force benchmark -0.0 0.02543 -0.0 0.0 -0.02543 0.0 0.0 test 0.0 0.02543 0.0 0.0 -0.02543 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.03009 -0.0 -0.0 -0.03009 0.0 -0.0 0.03574 test 0.03009 -0.0 0.0 -0.03009 -0.0 0.0 0.03574 Force Force Force Force Force Force Force benchmark 0.0 0.0 -0.03574 0.0 0.0 0.03931 -0.0 test 0.0 0.0 -0.03574 -0.0 -0.0 0.03931 0.0 Force Force Force Force Force Force Force benchmark -0.0 -0.03931 -0.0 -0.0 0.03885 0.0 0.0 test 0.0 -0.03931 -0.0 0.0 0.03885 0.0 -0.0 Force Force Force Force Force Force Force benchmark -0.03885 -0.0 0.0 0.03909 0.0 0.0 -0.03909 test -0.03885 0.0 0.0 0.03909 -0.0 0.0 -0.03909 Force Force Force Force Force Force Force benchmark -0.0 0.0 0.03817 0.0 0.0 -0.03817 -0.0 test -0.0 0.0 0.03817 0.0 0.0 -0.03817 0.0 Force Force Force Force Force Force Force benchmark -0.0 0.03684 0.0 0.0 -0.03684 0.0 -0.0 test 0.0 0.03684 -0.0 -0.0 -0.03684 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.03531 0.0 0.0 -0.03531 0.0 0.0 0.03366 test 0.03531 -0.0 0.0 -0.03531 0.0 0.0 0.03366 Force Force Force Force Force Force Force benchmark 0.0 0.0 -0.03366 0.0 -0.0 0.03201 -0.0 test -0.0 0.0 -0.03366 0.0 -0.0 0.03201 -0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.03201 0.0 0.0 0.03099 0.0 -0.0 test 0.0 -0.03201 -0.0 0.0 0.03099 0.0 0.0 Force Force Force Force Force Force Force benchmark -0.03099 0.0 -0.0 0.03005 -0.0 0.0 -0.03005 test -0.03099 0.0 -0.0 0.03005 -0.0 0.0 -0.03005 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.03002 -0.0 -0.0 -0.03002 -0.0 test -0.0 -0.0 0.03002 0.0 0.0 -0.03002 0.0 Force Force Force Force Force Force Force benchmark -0.0 0.02841 0.0 0.0 -0.02841 -0.0 0.0 test 0.0 0.02841 -0.0 0.0 -0.02841 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.02676 0.0 0.0 -0.02676 -0.0 -0.0 0.02516 test 0.02676 -0.0 0.0 -0.02676 0.0 -0.0 0.02516 Force Force Force Force Force Force Force benchmark 0.0 0.0 -0.02516 -0.0 -0.0 0.02516 0.0 test -0.0 0.0 -0.02516 0.0 -0.0 0.02516 -0.0 Force Force FreeEnergy FreeEnergy FreeEnergy benchmark 0.0 -0.02516 -216.42016623 -216.44693449 -216.46881617 test 0.0 -0.02516 -216.42016623 -216.44693449 -216.46881617 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -216.53858153 -216.58112407 -216.60519222 -216.62122829 -216.63223561 test -216.53858153 -216.58112407 -216.60519222 -216.62122829 -216.63223561 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -216.63977149 -216.64453745 -216.64635509 -216.6472605 -216.64908461 test -216.63977149 -216.64453745 -216.64635509 -216.6472605 -216.64908461 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -216.65040773 -216.65048443 -216.65245637 -216.6531042 -216.65326029 test -216.65040773 -216.65048443 -216.65245637 -216.6531042 -216.65326029 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -216.65457127 -216.65476207 -216.6549028 -216.65522578 -216.65531114 test -216.65457127 -216.65476207 -216.6549028 -216.65522578 -216.65531114 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -216.65537756 -216.65542979 -216.65547116 -216.65550419 -216.65657937 test -216.65537756 -216.65542979 -216.65547116 -216.65550419 -216.65657937 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -216.65726172 -216.65830769 -216.65832581 -216.65834069 -216.65835302 test -216.65726172 -216.65830769 -216.65832581 -216.65834069 -216.65835302 Identity_Diff Ion Ion PS_Energy Pseudo Species Species Stress benchmark 0.0 1.0 2.0 -102.9121 Si Si Si 15.6296 test 0.0 1.0 2.0 -102.9121 Si Si Si 15.6296 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 0.0 test 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.0 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 test -0.0 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 test 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 0.0 test 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.684352 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 test -0.684352 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 test 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 0.0 test 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.0 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 test -0.0 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 test 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 0.0 test 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.684352 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 test -0.684352 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 test 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 0.0 test 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.0 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 test -0.0 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 test 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 0.0 test 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.684352 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 test -0.684352 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 test 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 0.0 test 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.0 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 test -0.0 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 test 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 0.0 test 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.684352 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 test -0.684352 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 test 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 0.0 test 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.0 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 test -0.0 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 test 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 0.0 test 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.684352 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 test -0.684352 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 test 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 0.0 test 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.0 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 test -0.0 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 test 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 0.0 test 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.684352 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 test -0.684352 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 test 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 0.0 test 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.0 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 test -0.0 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 test 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 0.0 test 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.684352 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 test -0.684352 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 test 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 0.0 test 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.0 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 test -0.0 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 test 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 0.0 test 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.684352 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 test -0.684352 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 test 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 0.0 test 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.0 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 test -0.0 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 test 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 0.0 test 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.684352 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 test -0.684352 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 Total Total d d dEtot/dlogE f f p p s s benchmark 4.0 4.0 0.0 0.0 -0.749585 0.0 0.0 2.54 2.54 1.46 1.46 test 4.0 4.0 0.0 0.0 -0.749585 0.0 0.0 2.54 2.54 1.46 1.46 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-cellopt.param .param) 2> test.err.141216.inp=Si2-cellopt.param >&2 && mv $(basename Si2-cellopt.param .param).castep test.out.141216.inp=Si2-cellopt.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Constraints Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-cellopt.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Constraints. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-cellopt.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Constraints. Passed. Charge Charge Energy Energy Energy Energy benchmark 0.0 -0.0 -216.419122 -216.44582616 -216.46770554 -216.66058654 test 0.0 -0.0 -216.419122 -216.44582616 -216.46770554 -216.66058654 Energy Energy Energy Energy Energy benchmark -216.80051496 -216.89427124 -216.95037418 -216.980708 -216.99457246 test -216.80051496 -216.89427124 -216.95037418 -216.980708 -216.99457246 Energy Energy Energy Energy Energy benchmark -217.00112771 -217.00555353 -217.00712556 -217.00986984 -217.01037475 test -217.00112771 -217.00555353 -217.00712556 -217.00986984 -217.01037475 Energy Energy Energy Energy Energy benchmark -217.0102381 -217.01063846 -217.01086627 -217.01099814 -217.01107316 test -217.0102381 -217.01063846 -217.01086627 -217.01099814 -217.01107316 Energy Energy Force Force Force Force benchmark -217.01111509 -217.01113735 -0.0 0.0 -1.08498 0.0 test -217.01111509 -217.01113735 -0.0 0.0 -1.08498 0.0 Force Force Force Force Force Force Force benchmark -0.0 1.08498 -0.0 1e-05 -0.89409 0.0 -1e-05 test -0.0 1.08498 -0.0 1e-05 -0.89409 0.0 -1e-05 Force Force Force Force Force Force Force benchmark 0.89409 -0.0 1e-05 -0.71898 0.0 -1e-05 0.71898 test 0.89409 -0.0 1e-05 -0.71898 0.0 -1e-05 0.71898 Force Force Force Force Force Force Force benchmark -0.0 0.0 -0.56163 0.0 -0.0 0.56163 -0.0 test -0.0 0.0 -0.56163 0.0 -0.0 0.56163 -0.0 Force Force Force Force Force Force Force benchmark 1e-05 -0.42092 0.0 -1e-05 0.42092 -0.0 0.0 test 1e-05 -0.42092 0.0 -1e-05 0.42092 -0.0 0.0 Force Force Force Force Force Force Force benchmark -0.30201 0.0 -0.0 0.30201 -0.0 0.0 -0.20769 test -0.30201 0.0 -0.0 0.30201 -0.0 0.0 -0.20769 Force Force Force Force Force Force Force benchmark 0.0 -0.0 0.20769 0.0 -1e-05 -0.13929 -0.0 test 0.0 -0.0 0.20769 0.0 -1e-05 -0.13929 -0.0 Force Force Force Force Force Force Force benchmark 1e-05 0.13929 0.0 -1e-05 -0.08988 -0.0 1e-05 test 1e-05 0.13929 0.0 -1e-05 -0.08988 -0.0 1e-05 Force Force Force Force Force Force Force benchmark 0.08988 0.0 -1e-05 -0.05445 -0.0 1e-05 0.05445 test 0.08988 0.0 -1e-05 -0.05445 -0.0 1e-05 0.05445 Force Force Force Force Force Force Force benchmark 0.0 -1e-05 -0.02738 -0.0 1e-05 0.02738 0.0 test 0.0 -1e-05 -0.02738 -0.0 1e-05 0.02738 0.0 Force Force Force Force Force Force Force benchmark -0.0 -0.00736 -0.0 0.0 0.00736 0.0 -0.0 test -0.0 -0.00736 -0.0 0.0 0.00736 0.0 -0.0 Force Force Force Force Force Force Force benchmark 0.00487 -0.0 0.0 -0.00487 0.0 -0.0 0.01525 test 0.00487 -0.0 0.0 -0.00487 0.0 -0.0 0.01525 Force Force Force Force Force Force Force benchmark -0.0 0.0 -0.01525 0.0 -0.0 0.01782 -0.0 test -0.0 0.0 -0.01525 0.0 -0.0 0.01782 -0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.01782 0.0 -0.0 0.01937 -0.0 0.0 test 0.0 -0.01782 0.0 -0.0 0.01937 -0.0 0.0 Force Force Force Force Force Force Force benchmark -0.01937 -0.0 0.0 0.01994 0.0 -0.0 -0.01994 test -0.01937 -0.0 0.0 0.01994 0.0 -0.0 -0.01994 Force Force Force Force Force Force Force benchmark -0.0 0.0 0.02042 0.0 -0.0 -0.02042 -0.0 test -0.0 0.0 0.02042 0.0 -0.0 -0.02042 -0.0 Force Force Force Force Force Force Force benchmark 0.0 0.02032 0.0 -0.0 -0.02032 -0.0 0.0 test 0.0 0.02032 0.0 -0.0 -0.02032 -0.0 0.0 Force Force Force Force FreeEnergy FreeEnergy benchmark 0.02032 0.0 -0.0 -0.02032 -216.42016411 -216.44693237 test 0.02032 0.0 -0.0 -0.02032 -216.42016411 -216.44693237 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -216.46881405 -216.66074391 -216.80052808 -216.89427229 -216.95037487 test -216.46881405 -216.66074391 -216.80052808 -216.89427229 -216.95037487 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -216.98070869 -216.9945731 -217.00112837 -217.00555426 -217.0071263 test -216.98070869 -216.9945731 -217.00112837 -217.00555426 -217.0071263 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -217.00987058 -217.01037549 -217.01023883 -217.01063919 -217.010867 test -217.00987058 -217.01037549 -217.01023883 -217.01063919 -217.010867 FreeEnergy FreeEnergy FreeEnergy FreeEnergy Identity_Diff benchmark -217.01099886 -217.01107388 -217.01111581 -217.01113807 0.0 test -217.01099886 -217.01107388 -217.01111581 -217.01113807 0.0 Ion Ion PS_Energy Pseudo Species Species Stress Stress Stress benchmark 1.0 2.0 -102.9121 Si Si Si 15.6291 4e-06 2e-06 test 1.0 2.0 -102.9121 Si Si Si 15.6291 4e-06 2e-06 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6291 -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 test 15.6291 -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 Stress Stress Stress Stress Stress Stress Stress benchmark -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 -8e-06 test -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 -8e-06 Stress Stress Stress Stress Stress Stress Stress benchmark -0.685521 15.6291 4e-06 2e-06 15.6291 -8e-06 -0.685521 test -0.685521 15.6291 4e-06 2e-06 15.6291 -8e-06 -0.685521 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6291 4e-06 2e-06 15.6291 -8e-06 -0.685521 15.6291 test 15.6291 4e-06 2e-06 15.6291 -8e-06 -0.685521 15.6291 Stress Stress Stress Stress Stress Stress Stress benchmark 4e-06 2e-06 15.6291 -8e-06 -0.685521 15.6291 4e-06 test 4e-06 2e-06 15.6291 -8e-06 -0.685521 15.6291 4e-06 Stress Stress Stress Stress Stress Stress Stress benchmark 2e-06 15.6291 -8e-06 -0.685521 15.6291 4e-06 2e-06 test 2e-06 15.6291 -8e-06 -0.685521 15.6291 4e-06 2e-06 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6291 -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 test 15.6291 -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 Stress Stress Stress Stress Stress Stress Stress benchmark -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 -8e-06 test -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 -8e-06 Stress Stress Stress Stress Stress Stress Stress benchmark -0.685521 15.6291 4e-06 2e-06 15.6291 -8e-06 -0.685521 test -0.685521 15.6291 4e-06 2e-06 15.6291 -8e-06 -0.685521 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6291 4e-06 2e-06 15.6291 -8e-06 -0.685521 15.6291 test 15.6291 4e-06 2e-06 15.6291 -8e-06 -0.685521 15.6291 Stress Stress Stress Stress Stress Stress Stress benchmark 4e-06 2e-06 15.6291 -8e-06 -0.685521 15.6291 4e-06 test 4e-06 2e-06 15.6291 -8e-06 -0.685521 15.6291 4e-06 Stress Stress Stress Stress Stress Stress Stress benchmark 2e-06 15.6291 -8e-06 -0.685521 15.6291 4e-06 2e-06 test 2e-06 15.6291 -8e-06 -0.685521 15.6291 4e-06 2e-06 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6291 -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 test 15.6291 -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 Stress Stress Stress Stress Stress Stress Stress benchmark -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 -8e-06 test -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 -8e-06 Stress Stress Stress Stress Stress Stress Stress benchmark -0.685521 15.6291 4e-06 2e-06 15.6291 -8e-06 -0.685521 test -0.685521 15.6291 4e-06 2e-06 15.6291 -8e-06 -0.685521 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6291 4e-06 2e-06 15.6291 -8e-06 -0.685521 15.6291 test 15.6291 4e-06 2e-06 15.6291 -8e-06 -0.685521 15.6291 Stress Stress Stress Stress Stress Stress Stress benchmark 4e-06 2e-06 15.6291 -8e-06 -0.685521 15.6291 4e-06 test 4e-06 2e-06 15.6291 -8e-06 -0.685521 15.6291 4e-06 Stress Stress Stress Stress Stress Stress Stress benchmark 2e-06 15.6291 -8e-06 -0.685521 15.6291 4e-06 2e-06 test 2e-06 15.6291 -8e-06 -0.685521 15.6291 4e-06 2e-06 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6291 -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 test 15.6291 -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 Stress Stress Stress Stress Stress Stress Stress benchmark -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 -8e-06 test -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 -8e-06 Stress Stress Stress Stress Stress Stress Stress benchmark -0.685521 15.6291 4e-06 2e-06 15.6291 -8e-06 -0.685521 test -0.685521 15.6291 4e-06 2e-06 15.6291 -8e-06 -0.685521 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6291 4e-06 2e-06 15.6291 -8e-06 -0.685521 15.6291 test 15.6291 4e-06 2e-06 15.6291 -8e-06 -0.685521 15.6291 Stress Stress Stress Stress Stress Stress Stress benchmark 4e-06 2e-06 15.6291 -8e-06 -0.685521 15.6291 4e-06 test 4e-06 2e-06 15.6291 -8e-06 -0.685521 15.6291 4e-06 Stress Stress Stress Stress Stress Stress Stress benchmark 2e-06 15.6291 -8e-06 -0.685521 15.6291 4e-06 2e-06 test 2e-06 15.6291 -8e-06 -0.685521 15.6291 4e-06 2e-06 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6291 -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 test 15.6291 -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 Stress Stress Stress Stress Stress Stress Stress benchmark -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 -8e-06 test -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 -8e-06 Stress Stress Stress Stress Stress Stress Stress benchmark -0.685521 15.6291 4e-06 2e-06 15.6291 -8e-06 -0.685521 test -0.685521 15.6291 4e-06 2e-06 15.6291 -8e-06 -0.685521 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6291 4e-06 2e-06 15.6291 -8e-06 -0.685521 15.6291 test 15.6291 4e-06 2e-06 15.6291 -8e-06 -0.685521 15.6291 Stress Stress Stress Stress Stress Stress Stress benchmark 4e-06 2e-06 15.6291 -8e-06 -0.685521 15.6291 4e-06 test 4e-06 2e-06 15.6291 -8e-06 -0.685521 15.6291 4e-06 Stress Stress Stress Stress Stress Stress Stress benchmark 2e-06 15.6291 -8e-06 -0.685521 15.6291 4e-06 2e-06 test 2e-06 15.6291 -8e-06 -0.685521 15.6291 4e-06 2e-06 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6291 -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 test 15.6291 -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 Stress Stress Stress Stress Stress Stress Stress benchmark -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 -8e-06 test -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 -8e-06 Stress Total Total d d dEtot/dlogE f f p p s s benchmark -0.685521 4.0 4.0 0.0 0.0 -0.749585 0.0 0.0 2.63 2.63 1.37 1.37 test -0.685521 4.0 4.0 0.0 0.0 -0.749585 0.0 0.0 2.63 2.63 1.37 1.37 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename H2_Geom.param .param) 2> test.err.141216.inp=H2_Geom.param >&2 && mv $(basename H2_Geom.param .param).castep test.out.141216.inp=H2_Geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/H2-geom Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=H2_Geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/H2-geom. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=H2_Geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/H2-geom. Passed. Charge Charge Energy Energy Energy Energy benchmark -0.0 0.0 -30.17529816 -27.50676944 -30.36109425 -28.46608381 test -0.0 0.0 -30.17548889 -27.5068893 -30.36130595 -28.46546238 Energy Energy Energy Energy Energy benchmark -30.51502606 -30.3991055 -30.6678457 -30.68941607 -30.70141055 test -30.51522993 -30.39930939 -30.66806703 -30.68963855 -30.7016335 Energy Energy Force Force Force Force Force benchmark -30.7017345 -30.70174713 -0.0 -0.0 3.59983 0.0 0.0 test -30.70195744 -30.70197006 0.0 0.0 3.60004 -0.0 -0.0 Force Force Force Force Force Force Force benchmark -3.59983 -1e-05 -1e-05 -31.4199 1e-05 1e-05 31.4199 test -3.60004 0.0 1e-05 -31.4201 -0.0 -1e-05 31.4201 Force Force Force Force Force Force Force benchmark 0.0 0.0 3.20355 -0.0 -0.0 -3.20355 0.0001 test -0.0 -0.0 3.20375 0.0 0.0 -3.20375 -3e-05 Force Force Force Force Force Force Force benchmark 4e-05 -23.6762 -0.0001 -4e-05 23.6762 -0.0 -0.0 test -5e-05 -23.6827 3e-05 5e-05 23.6827 0.0 0.0 Force Force Force Force Force Force Force benchmark 2.63382 0.0 0.0 -2.63382 1e-05 0.0 -5.87107 test 2.63405 -0.0 -0.0 -2.63405 -0.0 -0.0 -5.87137 Force Force Force Force Force Force Force benchmark -1e-05 -0.0 5.87107 -0.0 -0.0 1.32043 0.0 test 0.0 0.0 5.87137 0.0 0.0 1.32051 -0.0 Force Force Force Force Force Force Force benchmark 0.0 -1.32043 0.0 0.0 -0.94845 -0.0 -0.0 test -0.0 -1.32051 -0.0 -0.0 -0.9485 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.94845 0.0 0.0 0.14815 -0.0 -0.0 -0.14815 test 0.9485 -0.0 -0.0 0.14815 0.0 0.0 -0.14815 Force Force Force Force Force Force Force benchmark 0.0 0.0 -0.02707 -0.0 -0.0 0.02707 0.0 test -0.0 -0.0 -0.02707 0.0 0.0 0.02707 -0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.00025 -0.0 -0.0 0.00025 0.0 0.0 test -0.0 -0.00025 0.0 0.0 0.00025 -0.0 -0.0 Force Force Force Force FreeEnergy FreeEnergy benchmark -0.00025 -0.0 -0.0 0.00025 -30.17529816 -27.50676944 test -0.00025 0.0 0.0 0.00025 -30.17548889 -27.5068893 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.36109425 -28.46608381 -30.51502606 -30.3991055 -30.6678457 test -30.36130595 -28.46546238 -30.51522993 -30.39930939 -30.66806703 FreeEnergy FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion benchmark -30.68941607 -30.70141055 -30.7017345 -30.70174713 0.0 1.0 test -30.68963855 -30.7016335 -30.70195744 -30.70197006 0.0 1.0 Ion PS_Energy Pseudo Species Species Total Total d d f f p benchmark 2.0 -12.0487 H H H 1.0 1.0 0.0 0.0 0.0 0.0 0.0 test 2.0 -12.0488 H H H 1.0 1.0 0.0 0.0 0.0 0.0 0.0 p s s benchmark 0.0 1.0 1.0 test 0.0 1.0 1.0 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename HeNe_G06_PBE-geom.param .param) 2> test.err.141216.inp=HeNe_G06_PBE-geom.param >&2 && mv $(basename HeNe_G06_PBE-geom.param .param).castep test.out.141216.inp=HeNe_G06_PBE-geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/HeNe_SEDC Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=HeNe_G06_PBE-geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/HeNe_SEDC. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=HeNe_G06_PBE-geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/HeNe_SEDC. Passed. Charge Charge Energy Energy Energy benchmark -0.0 -0.0 -1034.28977342 -1034.29156503 -1034.28611238 test 0.0 0.0 -1034.28977342 -1034.29156547 -1034.28611187 Energy Energy Energy Force Force benchmark -1034.29141409 -1034.29207275 -1034.29187795 0.0 0.0 test -1034.29141374 -1034.29207337 -1034.2918788 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.01712 0.0 0.0 -0.01712 0.0 0.0 0.05409 test 0.01712 0.0 0.0 -0.01712 -0.0 -0.0 0.05409 Force Force Force Force Force Force Force benchmark 0.0 0.0 -0.05409 0.0 0.0 -0.03335 0.0 test 0.0 0.0 -0.05409 0.0 0.0 -0.03335 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.03335 0.0 0.0 -0.00702 0.0 0.0 test 0.0 0.03335 0.0 0.0 -0.00703 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.00702 0.0 0.0 0.00391 0.0 0.0 -0.00391 test 0.00703 0.0 0.0 0.0039 -0.0 -0.0 -0.0039 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.00461 0.0 0.0 -0.00461 0.0 test 0.0 -0.0 0.00464 0.0 0.0 -0.00464 0.0 Force Force Force Force Force FreeEnergy benchmark 0.0 0.00461 0.0 0.0 -0.00461 -1034.28977342 test -0.0 0.00464 0.0 0.0 -0.00464 -1034.28977342 FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -1034.29156503 -1034.28611238 -1034.29141409 -1034.29207275 test -1034.29156547 -1034.28611187 -1034.29141374 -1034.29207337 FreeEnergy Hirshfeld Hirshfeld Identity_Diff Identity_Diff Ion Ion benchmark -1034.29187795 -0.0 0.0 0.0 0.0 1.0 1.0 test -1034.2918788 -0.0 0.0 0.0 0.0 1.0 1.0 Ion Ion PS_Energy PS_Energy Pseudo Pseudo Species Species Species benchmark 1.0 1.0 -77.1162 -956.8168 He Ne He Ne He test 1.0 1.0 -77.1162 -956.8168 He Ne He Ne He Species Total Total d d f f p p s s benchmark Ne 2.0 8.0 0.0 0.0 0.0 0.0 0.0 6.0 2.0 2.0 test Ne 2.0 8.0 0.0 0.0 0.0 0.0 0.0 6.0 2.0 2.0 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename MgCl2-geom.param .param) 2> test.err.141216.inp=MgCl2-geom.param >&2 && mv $(basename MgCl2-geom.param .param).castep test.out.141216.inp=MgCl2-geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/MgCl2-geom Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=MgCl2-geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/MgCl2-geom. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=MgCl2-geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/MgCl2-geom. Passed. Charge Charge Charge Energy Energy Energy benchmark 1.02 -0.51 -0.51 -976.17901249 -976.21083725 -976.25156418 test 1.02 -0.51 -0.51 -976.17901249 -976.21083725 -976.25156418 Energy Energy Energy Energy Energy benchmark -976.25237268 -976.32531135 -976.35165954 -976.32833999 -976.32908338 test -976.25237266 -976.32531135 -976.35165954 -976.32833999 -976.32908339 Energy Energy Energy Force Force Force benchmark -976.32930722 -976.32978167 -976.32944533 0.0 0.0 -0.0 test -976.32930722 -976.32978168 -976.32944534 0.0 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 -0.75571 -0.0 -0.0 0.75571 0.0 test 0.0 0.0 -0.75571 -0.0 0.0 0.75571 0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.0 0.0 0.0 0.83004 0.0 0.0 test 0.0 0.0 -0.0 0.0 0.83004 -0.0 0.0 Force Force Force Force Force Force Force benchmark -0.83004 0.0 0.0 -0.0 0.0 0.0 -0.15417 test -0.83004 0.0 0.0 0.0 0.0 -0.0 -0.15417 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.15417 0.0 0.0 0.0 0.0 test -0.0 0.0 0.15417 0.0 0.0 0.0 -0.0 Force Force Force Force Force Force Force benchmark 0.0 0.04238 0.0 -0.0 -0.04238 0.0 0.0 test 0.0 0.04238 0.0 -0.0 -0.04238 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 0.03013 0.0 0.0 -0.03013 test 0.0 0.0 0.0 0.03013 0.0 0.0 -0.03013 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 0.0 0.0 0.01812 -0.0 test 0.0 0.0 0.0 0.0 0.0 0.01812 0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.01812 0.0 0.0 0.0 -0.0 0.0 test 0.0 -0.01812 0.0 0.0 0.0 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.00655 -0.0 0.0 -0.00655 0.0 0.0 -0.0 test 0.00655 0.0 -0.0 -0.00655 0.0 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.00041 0.0 0.0 -0.00041 0.0 test 0.0 -0.0 0.00041 -0.0 0.0 -0.00041 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 0.0 -0.00097 -0.0 0.0 test 0.0 0.0 -0.0 0.0 -0.00097 0.0 -0.0 Force Force Force Force Force Force Force benchmark 0.00097 0.0 0.0 0.0 0.0 0.0 -0.00097 test 0.00097 0.0 0.0 0.0 -0.0 0.0 -0.00097 Force Force Force Identity_Diff Identity_Diff Ion Ion Ion benchmark -0.0 0.0 0.00097 0.0 0.0 1.0 1.0 2.0 test 0.0 -0.0 0.00097 0.0 0.0 1.0 1.0 2.0 PS_Energy PS_Energy Pseudo Pseudo Species Species Species Stress benchmark -423.5624 -118.3393 Cl Mg Mg Cl Cl 0.274762 test -423.5624 -118.3393 Cl Mg Mg Cl Cl 0.274763 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.0 0.274762 -0.0 2.49578 0.274762 0.0 test 0.0 0.0 0.274763 0.0 2.49578 0.274763 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.0 0.274762 -0.0 2.49578 0.274762 0.0 -0.0 test 0.0 0.274763 0.0 2.49578 0.274763 0.0 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 0.274762 -0.0 2.49578 0.274762 0.0 -0.0 0.274762 test 0.274763 0.0 2.49578 0.274763 0.0 0.0 0.274763 Stress Stress Stress Stress Stress Stress Stress benchmark -0.0 2.49578 0.274762 0.0 -0.0 0.274762 -0.0 test 0.0 2.49578 0.274763 0.0 0.0 0.274763 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 2.49578 0.274762 0.0 -0.0 0.274762 -0.0 2.49578 test 2.49578 0.274763 0.0 0.0 0.274763 0.0 2.49578 Stress Stress Stress Stress Stress Stress Stress benchmark 0.274762 0.0 -0.0 0.274762 -0.0 2.49578 0.274762 test 0.274763 0.0 0.0 0.274763 0.0 2.49578 0.274763 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.0 0.274762 -0.0 2.49578 0.274762 0.0 test 0.0 0.0 0.274763 0.0 2.49578 0.274763 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.0 0.274762 -0.0 2.49578 0.274762 0.0 -0.0 test 0.0 0.274763 0.0 2.49578 0.274763 0.0 0.0 Stress Stress Stress Total Total Total d d d dEtot/dlogE benchmark 0.274762 -0.0 2.49578 0.98 7.51 7.51 0.0 0.0 0.0 -1.413933 test 0.274763 0.0 2.49578 0.98 7.51 7.51 0.0 0.0 0.0 -1.413933 f f f p p p s s s benchmark 0.0 0.0 0.0 0.55 5.56 5.56 0.43 1.95 1.95 test 0.0 0.0 0.0 0.55 5.56 5.56 0.43 1.95 1.95 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename MoS2_mono_1x1-small.param .param) 2> test.err.141216.inp=MoS2_mono_1x1-small.param >&2 && mv $(basename MoS2_mono_1x1-small.param .param).castep test.out.141216.inp=MoS2_mono_1x1-small.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/MoS2 Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=MoS2_mono_1x1-small.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/MoS2. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=MoS2_mono_1x1-small.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/MoS2. Passed. Charge Charge Charge Energy Energy Energy benchmark -0.0 -0.0 0.0 -2495.02697934 -2495.02779986 -2494.93445592 test -0.0 -0.0 0.0 -2495.02697934 -2495.02779986 -2494.93445592 Energy Energy Force Force Force Force benchmark -2494.8481384 -2494.88699845 0.0 -0.0 0.29446 0.0 test -2494.8481384 -2494.88699845 0.0 -0.0 0.29446 0.0 Force Force Force Force Force Force Force benchmark -0.0 -0.52493 0.0 0.0 0.23047 0.0 -0.0 test -0.0 -0.52493 0.0 0.0 0.23047 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.29259 0.0 0.0 -0.52268 -0.0 -0.0 0.23009 test 0.29259 0.0 0.0 -0.52268 -0.0 -0.0 0.23009 Force Force Force Force Force Force Force benchmark -0.0 0.0 -0.16773 0.0 0.0 0.03913 -0.0 test 0.0 0.0 -0.16773 0.0 0.0 0.03913 -0.0 Force Force Force Force Force Force Force benchmark 0.0 0.1286 -0.0 0.0 -0.34336 -0.0 0.0 test 0.0 0.1286 0.0 -0.0 -0.34336 0.0 -0.0 Force Force Force Force Force Force Force benchmark 0.32701 0.0 0.0 0.01635 0.0 0.0 -0.18464 test 0.32701 -0.0 0.0 0.01635 0.0 -0.0 -0.18464 Force Force Force Force Force Force Force benchmark 0.0 -0.0 0.18215 -0.0 0.0 0.00249 0.0 test 0.0 -0.0 0.18215 -0.0 0.0 0.00249 0.0 Force Force Force Force Force Force Force benchmark -0.0 -0.18464 -0.0 0.0 0.18215 -0.0 0.0 test 0.0 -0.18464 -0.0 -0.0 0.18215 -0.0 -0.0 Force FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark 0.00249 -2495.02697934 -2495.02779986 -2494.93445592 -2494.8481384 test 0.00249 -2495.02697934 -2495.02779986 -2494.93445592 -2494.8481384 FreeEnergy Hirshfeld Hirshfeld Hirshfeld Identity_Diff benchmark -2494.88699845 -0.1 -0.1 0.2 0.0 test -2494.88699845 -0.1 -0.1 0.2 0.0 Identity_Diff Ion Ion Ion Ion Ion Ion PS_Energy PS_Energy Pseudo benchmark 0.0 1.0 2.0 1.0 1.0 2.0 1.0 -1925.0517 -273.8401 Mo test 0.0 1.0 2.0 1.0 1.0 2.0 1.0 -1925.0517 -273.8401 Mo Pseudo Species Species Species Species Species Species Stress Stress benchmark S S S Mo S S Mo 5.31009 -0.0 test S S S Mo S S Mo 5.31009 -0.0 Stress Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 5.31009 0.0 7.4527 5.31009 -0.0 0.0 5.31009 test 0.0 5.31009 -0.0 7.4527 5.31009 -0.0 0.0 5.31009 Stress Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 7.4527 5.31009 -0.0 0.0 5.31009 0.0 7.4527 test -0.0 7.4527 5.31009 -0.0 0.0 5.31009 -0.0 7.4527 Stress Stress Stress Stress Stress Stress Stress Stress benchmark 5.31009 -0.0 0.0 5.31009 0.0 7.4527 5.31009 -0.0 test 5.31009 -0.0 0.0 5.31009 -0.0 7.4527 5.31009 -0.0 Stress Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 5.31009 0.0 7.4527 5.31009 -0.0 0.0 5.31009 test 0.0 5.31009 -0.0 7.4527 5.31009 -0.0 0.0 5.31009 Stress Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 7.4527 5.31009 -0.0 0.0 5.31009 0.0 7.4527 test -0.0 7.4527 5.31009 -0.0 0.0 5.31009 -0.0 7.4527 Stress Stress Stress Stress Stress Stress Stress Stress benchmark 5.31009 -0.0 0.0 5.31009 0.0 7.4527 5.31009 -0.0 test 5.31009 -0.0 0.0 5.31009 -0.0 7.4527 5.31009 -0.0 Stress Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 5.31009 0.0 7.4527 5.31009 -0.0 0.0 5.31009 test 0.0 5.31009 -0.0 7.4527 5.31009 -0.0 0.0 5.31009 Stress Stress Stress Stress Stress Stress Stress Stress Total benchmark 0.0 7.4527 5.31009 -0.0 0.0 5.31009 0.0 7.4527 6.0 test -0.0 7.4527 5.31009 -0.0 0.0 5.31009 -0.0 7.4527 6.0 Total Total d d d f f f p p p s s s benchmark 6.0 14.0 0.0 0.0 5.09 0.0 0.0 0.0 4.15 4.15 6.44 1.85 1.85 2.46 test 6.0 14.0 0.0 0.0 5.09 0.0 0.0 0.0 4.15 4.15 6.44 1.85 1.85 2.47 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename si2-tpsd.param .param) 2> test.err.141216.inp=si2-tpsd.param >&2 && mv $(basename si2-tpsd.param .param).castep test.out.141216.inp=si2-tpsd.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=si2-tpsd.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=si2-tpsd.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt. Passed. Charge Charge Energy Energy Energy Energy benchmark 0.0 -0.0 -216.98562183 -216.98617226 -217.00311832 -217.00426795 test 0.0 -0.0 -216.98562183 -216.98617225 -217.00314243 -217.00426896 Energy Energy Force Force Force Force benchmark -217.00433376 -217.00433402 -0.08392 -0.46106 -0.46106 0.08392 test -217.00433376 -217.00433402 -0.0839 -0.46107 -0.46107 0.0839 Force Force Force Force Force Force Force benchmark 0.46106 0.46106 -0.08162 -0.4547 -0.4547 0.08162 0.4547 test 0.46107 0.46107 -0.08162 -0.4547 -0.4547 0.08162 0.4547 Force Force Force Force Force Force Force benchmark 0.4547 0.00565 0.14209 0.14209 -0.00565 -0.14209 -0.14209 test 0.4547 0.00558 0.14067 0.14067 -0.00558 -0.14067 -0.14067 Force Force Force Force Force Force Force benchmark 0.01587 -0.03057 -0.03057 -0.01587 0.03057 0.03057 8e-05 test 0.01571 -0.03035 -0.03035 -0.01571 0.03035 0.03035 6e-05 Force Force Force Force Force Force Force benchmark -0.00214 -0.00214 -8e-05 0.00214 0.00214 -0.00018 4e-05 test -0.00212 -0.00212 -6e-05 0.00212 0.00212 -0.00018 4e-05 Force Force Force Force Force Force Force benchmark 4e-05 0.00018 -4e-05 -4e-05 -0.00018 4e-05 4e-05 test 4e-05 0.00018 -4e-05 -4e-05 -0.00018 4e-05 4e-05 Force Force Force FreeEnergy FreeEnergy FreeEnergy benchmark 0.00018 -4e-05 -4e-05 -216.98562467 -216.98617501 -217.00311902 test 0.00018 -4e-05 -4e-05 -216.98562467 -216.986175 -217.00314312 FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion benchmark -217.00426856 -217.00433437 -217.00433464 0.0 1.0 2.0 test -217.00426958 -217.00433438 -217.00433464 0.0 1.0 2.0 PS_Energy Pseudo Species Species Total Total d d f f p p benchmark -102.9121 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 test -102.9121 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 s s benchmark 1.36 1.36 test 1.36 1.36 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename si2-fire.param .param) 2> test.err.141216.inp=si2-fire.param >&2 && mv $(basename si2-fire.param .param).castep test.out.141216.inp=si2-fire.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=si2-fire.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=si2-fire.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt. Passed. Charge Charge Energy Energy Energy Energy benchmark 0.0 -0.0 -216.98562183 -216.98577007 -216.98621032 -216.98692951 test 0.0 -0.0 -216.98562183 -216.98577007 -216.98621032 -216.98692952 Energy Energy Energy Energy Energy benchmark -216.9879067 -216.98911406 -216.99051796 -216.99224313 -216.99429114 test -216.98790672 -216.98911412 -216.99051804 -216.99224324 -216.99429128 Energy Energy Energy Energy Energy benchmark -216.99662102 -216.99911551 -217.00153361 -217.0034643 -217.00432539 test -216.99662118 -216.9991157 -217.00153378 -217.00346441 -217.0043254 Energy Energy Energy Energy Energy benchmark -217.00355299 -217.00356319 -217.0035932 -217.00364143 -217.00370534 test -217.00355304 -217.00356324 -217.00359325 -217.00364148 -217.00370538 Energy Energy Energy Energy Energy benchmark -217.00378153 -217.00386597 -217.0039632 -217.00406833 -217.00417257 test -217.00378156 -217.00386601 -217.00396322 -217.00406833 -217.00417257 Energy Energy Energy Force Force Force benchmark -217.00426257 -217.00432074 -217.00432775 -0.08392 -0.46106 -0.46106 test -217.00426256 -217.00432073 -217.00432776 -0.0839 -0.46107 -0.46107 Force Force Force Force Force Force Force benchmark 0.08392 0.46106 0.46106 -0.08329 -0.45936 -0.45936 0.08329 test 0.0839 0.46107 0.46107 -0.08329 -0.45936 -0.45936 0.08329 Force Force Force Force Force Force Force benchmark 0.45936 0.45936 -0.08146 -0.45425 -0.45425 0.08146 0.45425 test 0.45936 0.45936 -0.08146 -0.45425 -0.45425 0.08146 0.45425 Force Force Force Force Force Force Force benchmark 0.45425 -0.07852 -0.4459 -0.4459 0.07852 0.4459 0.4459 test 0.45425 -0.07853 -0.44592 -0.44592 0.07853 0.44592 0.44592 Force Force Force Force Force Force Force benchmark -0.07466 -0.4345 -0.4345 0.07466 0.4345 0.4345 -0.07008 test -0.07466 -0.43452 -0.43452 0.07466 0.43452 0.43452 -0.07008 Force Force Force Force Force Force Force benchmark -0.42026 -0.42026 0.07008 0.42026 0.42026 -0.06501 -0.40326 test -0.42027 -0.42027 0.07008 0.42027 0.42027 -0.06501 -0.40327 Force Force Force Force Force Force Force benchmark -0.40326 0.06501 0.40326 0.40326 -0.0591 -0.38133 -0.38133 test -0.40327 0.06501 0.40327 0.40327 -0.05909 -0.38133 -0.38132 Force Force Force Force Force Force Force benchmark 0.0591 0.38133 0.38133 -0.05246 -0.35302 -0.35302 0.05246 test 0.05909 0.38133 0.38132 -0.05246 -0.35302 -0.35302 0.05246 Force Force Force Force Force Force Force benchmark 0.35302 0.35302 -0.04517 -0.31595 -0.31595 0.04517 0.31595 test 0.35302 0.35302 -0.04518 -0.31599 -0.31599 0.04518 0.31599 Force Force Force Force Force Force Force benchmark 0.31595 -0.03725 -0.26662 -0.26662 0.03725 0.26662 0.26662 test 0.31599 -0.03725 -0.2666 -0.2666 0.03725 0.2666 0.2666 Force Force Force Force Force Force Force benchmark -0.02878 -0.20063 -0.20062 0.02878 0.20063 0.20062 -0.02042 test -0.02878 -0.20061 -0.20061 0.02878 0.20061 0.20061 -0.02043 Force Force Force Force Force Force Force benchmark -0.11421 -0.11422 0.02042 0.11421 0.11422 -0.01294 -0.0061 test -0.11417 -0.11418 0.02043 0.11417 0.11418 -0.01293 -0.00608 Force Force Force Force Force Force Force benchmark -0.0061 0.01294 0.0061 0.0061 0.00455 0.11384 0.11383 test -0.00608 0.01293 0.00608 0.00608 0.00457 0.11382 0.11383 Force Force Force Force Force Force Force benchmark -0.00455 -0.11384 -0.11383 0.00463 0.11294 0.11293 -0.00463 test -0.00457 -0.11382 -0.11383 0.00464 0.11293 0.11293 -0.00464 Force Force Force Force Force Force Force benchmark -0.11294 -0.11293 0.00479 0.11067 0.11066 -0.00479 -0.11067 test -0.11293 -0.11293 0.0048 0.11066 0.11066 -0.0048 -0.11066 Force Force Force Force Force Force Force benchmark -0.11066 0.00504 0.10685 0.10685 -0.00504 -0.10685 -0.10685 test -0.11066 0.00506 0.10685 0.10685 -0.00506 -0.10685 -0.10685 Force Force Force Force Force Force Force benchmark 0.00538 0.10155 0.10156 -0.00538 -0.10155 -0.10156 0.00579 test 0.00538 0.10156 0.10156 -0.00538 -0.10156 -0.10156 0.00582 Force Force Force Force Force Force Force benchmark 0.09494 0.09495 -0.00579 -0.09494 -0.09495 0.00625 0.08735 test 0.09497 0.09496 -0.00582 -0.09497 -0.09496 0.00626 0.08725 Force Force Force Force Force Force Force benchmark 0.08735 -0.00625 -0.08735 -0.08735 0.00677 0.07774 0.07774 test 0.08723 -0.00626 -0.08725 -0.08723 0.00678 0.07778 0.07778 Force Force Force Force Force Force Force benchmark -0.00677 -0.07774 -0.07774 0.00731 0.06557 0.06557 -0.00731 test -0.00678 -0.07778 -0.07778 0.00732 0.06557 0.06558 -0.00732 Force Force Force Force Force Force Force benchmark -0.06557 -0.06557 0.0078 0.05074 0.05074 -0.0078 -0.05074 test -0.06557 -0.06558 0.00781 0.05074 0.05074 -0.00781 -0.05074 Force Force Force Force Force Force Force benchmark -0.05074 0.00809 0.03319 0.03319 -0.00809 -0.03319 -0.03319 test -0.05074 0.00809 0.03319 0.0332 -0.00809 -0.03319 -0.0332 Force Force Force Force Force Force Force benchmark 0.00792 0.01305 0.01305 -0.00792 -0.01305 -0.01305 0.00651 test 0.00792 0.01304 0.01304 -0.00792 -0.01304 -0.01304 0.00651 Force Force Force Force Force Force Force benchmark -0.00921 -0.00921 -0.00651 0.00921 0.00921 0.00651 -0.00921 test -0.00921 -0.00921 -0.00651 0.00921 0.00921 0.00651 -0.00921 Force Force Force Force FreeEnergy FreeEnergy benchmark -0.00921 -0.00651 0.00921 0.00921 -216.98562467 -216.98577289 test -0.00921 -0.00651 0.00921 0.00921 -216.98562467 -216.98577289 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -216.98621306 -216.98693213 -216.98790915 -216.98911633 -216.99052001 test -216.98621306 -216.98693214 -216.98790918 -216.98911638 -216.99052009 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -216.99224494 -216.99429269 -216.9966223 -216.99911654 -217.00153442 test -216.99224505 -216.99429282 -216.99662245 -216.99911672 -217.00153459 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -217.00346497 -217.00432602 -217.00355366 -217.00356386 -217.00359386 test -217.00346508 -217.00432603 -217.00355371 -217.00356391 -217.00359391 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -217.00364209 -217.003706 -217.00378218 -217.00386662 -217.00396384 test -217.00364214 -217.00370603 -217.00378221 -217.00386665 -217.00396385 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -217.00406896 -217.00417319 -217.00426318 -217.00432135 -217.00432837 test -217.00406896 -217.00417319 -217.00426318 -217.00432135 -217.00432837 Identity_Diff Ion Ion PS_Energy Pseudo Species Species Total Total d benchmark 0.0 1.0 2.0 -102.9121 Si Si Si 4.0 4.0 0.0 test 0.0 1.0 2.0 -102.9121 Si Si Si 4.0 4.0 0.0 d f f p p s s benchmark 0.0 0.0 0.0 2.64 2.64 1.36 1.36 test 0.0 0.0 0.0 2.64 2.64 1.36 1.36 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-cellopt-aniso.param .param) 2> test.err.141216.inp=Si2-cellopt-aniso.param >&2 && mv $(basename Si2-cellopt-aniso.param .param).castep test.out.141216.inp=Si2-cellopt-aniso.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-cellopt-aniso.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-cellopt-aniso.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt. Passed. Charge Charge Energy Energy Energy Energy benchmark 0.0 0.0 -216.41912423 -216.44582837 -216.46770772 -216.67056726 test 0.0 0.0 -216.41912422 -216.44582837 -216.46770772 -216.67056717 Energy Energy Energy Energy Energy benchmark -216.98100104 -216.99642207 -217.00127133 -217.00395097 -217.0048827 test -216.98100106 -216.99642207 -217.00127134 -217.00395097 -217.0048827 Energy Energy Energy Force Force Force benchmark -217.00542443 -217.00532385 -217.00531702 -0.0 -0.0 -1.08523 test -217.00542443 -217.00532385 -217.00531702 -0.0 -0.0 -1.08523 Force Force Force Force Force Force Force benchmark 0.0 0.0 1.08523 0.0 0.0 -0.95086 -0.0 test 0.0 0.0 1.08523 -0.0 0.0 -0.95086 0.0 Force Force Force Force Force Force Force benchmark -0.0 0.95086 -0.0 0.0 -0.09048 0.0 -0.0 test 0.0 0.95086 -0.0 0.0 -0.09048 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.09048 -0.0 0.0 -0.24103 0.0 -0.0 0.24103 test 0.09048 0.0 0.0 -0.24103 -0.0 0.0 0.24103 Force Force Force Force Force Force Force benchmark 0.0 -0.0 -0.13533 -0.0 0.0 0.13533 0.0 test 0.0 0.0 -0.13533 -0.0 0.0 0.13533 0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.0624 0.0 -0.0 0.0624 -0.0 0.0 test 0.0 -0.0624 -0.0 0.0 0.0624 -0.0 0.0 Force Force Force Force Force Force Force benchmark -0.02033 0.0 -0.0 0.02033 0.0 -0.0 -0.01224 test -0.02033 0.0 0.0 0.02033 -0.0 0.0 -0.01224 Force Force Force Force Force Force Force benchmark -0.0 0.0 0.01224 -0.0 0.0 -0.00858 0.0 test 0.0 0.0 0.01224 0.0 0.0 -0.00858 -0.0 Force Force Force Force Force Force Force benchmark -0.0 0.00858 0.0 0.0 -0.00854 -0.0 0.0 test 0.0 0.00858 -0.0 0.0 -0.00854 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.00854 0.0 0.0 -0.00854 -0.0 0.0 0.00854 test 0.00854 -0.0 0.0 -0.00854 0.0 0.0 0.00854 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -216.42016623 -216.44693449 -216.46881617 -216.67071815 -216.98100373 test -216.42016623 -216.44693449 -216.46881617 -216.67071805 -216.98100375 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -216.99642362 -217.00127295 -217.00395246 -217.00488411 -217.00542576 test -216.99642362 -217.00127296 -217.00395246 -217.00488411 -217.00542576 FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo benchmark -217.00532514 -217.00531832 0.0 1.0 2.0 -102.9121 Si test -217.00532514 -217.00531832 0.0 1.0 2.0 -102.9121 Si Species Species Stress Stress Stress Stress Stress benchmark Si Si 15.6297 0.0 0.0 15.6297 -0.0 test Si Si 15.6296 0.0 -0.0 15.6296 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.684347 15.6297 0.0 0.0 15.6297 -0.0 -0.684347 test -0.684352 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6297 0.0 0.0 15.6297 -0.0 -0.684347 15.6297 test 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 0.0 15.6297 -0.0 -0.684347 15.6297 0.0 test 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 15.6297 -0.0 -0.684347 15.6297 0.0 0.0 test -0.0 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6297 -0.0 -0.684347 15.6297 0.0 0.0 15.6297 test 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 Stress Stress Stress Stress Stress Stress Stress benchmark -0.0 -0.684347 15.6297 0.0 0.0 15.6297 -0.0 test 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.684347 15.6297 0.0 0.0 15.6297 -0.0 -0.684347 test -0.684352 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6297 0.0 0.0 15.6297 -0.0 -0.684347 15.6297 test 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 Stress Stress Stress Stress Stress Total Total d d benchmark 0.0 0.0 15.6297 -0.0 -0.684347 4.0 4.0 0.0 0.0 test 0.0 -0.0 15.6296 0.0 -0.684352 4.0 4.0 0.0 0.0 dEtot/dlogE f f p p s s benchmark -0.749585 0.0 0.0 2.64 2.64 1.36 1.36 test -0.749585 0.0 0.0 2.64 2.64 1.36 1.36 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename si2-bfgs.param .param) 2> test.err.141216.inp=si2-bfgs.param >&2 && mv $(basename si2-bfgs.param .param).castep test.out.141216.inp=si2-bfgs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=si2-bfgs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=si2-bfgs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt. Passed. Charge Charge Energy Energy Energy Energy benchmark 0.0 -0.0 -216.98562183 -216.98851875 -217.00355879 -217.00428979 test 0.0 -0.0 -216.98562183 -216.9885188 -217.00356091 -217.00428989 Energy Energy Force Force Force Force benchmark -217.00433396 -217.00433401 -0.08392 -0.46106 -0.46106 0.08392 test -217.00433396 -217.00433401 -0.0839 -0.46107 -0.46107 0.0839 Force Force Force Force Force Force Force benchmark 0.46106 0.46106 -0.07231 -0.42752 -0.42752 0.07231 0.42752 test 0.46107 0.46107 -0.07231 -0.42752 -0.42752 0.07231 0.42752 Force Force Force Force Force Force Force benchmark 0.42752 0.00579 0.1133 0.1133 -0.00579 -0.1133 -0.1133 test 0.42752 0.00575 0.11315 0.11315 -0.00575 -0.11315 -0.11315 Force Force Force Force Force Force Force benchmark -0.0027 -0.0261 -0.0261 0.0027 0.0261 0.0261 -0.00085 test -0.00272 -0.02607 -0.02607 0.00272 0.02607 0.02607 -0.00087 Force Force Force Force Force Force Force benchmark -0.00083 -0.00083 0.00085 0.00083 0.00083 -0.00068 0.00014 test -0.00082 -0.00082 0.00087 0.00082 0.00082 -0.00069 0.00014 Force Force Force Force Force Force Force benchmark 0.00014 0.00068 -0.00014 -0.00014 -0.00068 0.00014 0.00014 test 0.00014 0.00069 -0.00014 -0.00014 -0.00069 0.00014 0.00014 Force Force Force FreeEnergy FreeEnergy FreeEnergy benchmark 0.00068 -0.00014 -0.00014 -216.98562467 -216.98852111 -217.00355945 test 0.00069 -0.00014 -0.00014 -216.98562467 -216.98852116 -217.00356158 FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion benchmark -217.00429041 -217.00433458 -217.00433463 0.0 1.0 2.0 test -217.00429051 -217.00433458 -217.00433463 0.0 1.0 2.0 PS_Energy Pseudo Species Species Total Total d d f f p p benchmark -102.9121 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 test -102.9121 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 s s benchmark 1.36 1.36 test 1.36 1.36 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename si2-deloc.param .param) 2> test.err.141216.inp=si2-deloc.param >&2 && mv $(basename si2-deloc.param .param).castep test.out.141216.inp=si2-deloc.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=si2-deloc.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=si2-deloc.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt. Passed. Charge Charge Energy Energy Energy Energy benchmark 0.0 -0.0 -216.98562183 -216.99172724 -217.00331244 -217.00429068 test 0.0 -0.0 -216.98562183 -216.99172735 -217.00331354 -217.00429071 Energy Energy Force Force Force Force benchmark -217.00432995 -217.00433177 -0.08392 -0.46106 -0.46106 0.08392 test -217.00432995 -217.00433177 -0.0839 -0.46107 -0.46107 0.0839 Force Force Force Force Force Force Force benchmark 0.46106 0.46106 -0.06266 -0.38833 -0.38833 0.06266 0.38833 test 0.46107 0.46107 -0.06266 -0.38833 -0.38833 0.06266 0.38833 Force Force Force Force Force Force Force benchmark 0.38833 -0.01378 0.13111 0.13111 0.01378 -0.13111 -0.13111 test 0.38833 -0.01378 0.13104 0.13104 0.01378 -0.13104 -0.13104 Force Force Force Force Force Force Force benchmark -0.01445 -0.02301 -0.02301 0.01445 0.02301 0.02301 -0.01093 test -0.01445 -0.023 -0.023 0.01445 0.023 0.023 -0.01093 Force Force Force Force Force Force Force benchmark -0.00033 -0.00033 0.01093 0.00033 0.00033 -0.00808 0.0012 test -0.00033 -0.00033 0.01093 0.00033 0.00033 -0.00808 0.0012 Force Force Force Force Force Force Force benchmark 0.0012 0.00808 -0.0012 -0.0012 -0.00808 0.0012 0.0012 test 0.0012 0.00808 -0.0012 -0.0012 -0.00808 0.0012 0.0012 Force Force Force FreeEnergy FreeEnergy FreeEnergy benchmark 0.00808 -0.0012 -0.0012 -216.98562467 -216.99172911 -217.00331316 test 0.00808 -0.0012 -0.0012 -216.98562467 -216.99172921 -217.00331426 FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion benchmark -217.0042913 -217.00433058 -217.0043324 0.0 1.0 2.0 test -217.00429133 -217.00433058 -217.0043324 0.0 1.0 2.0 PS_Energy Pseudo Species Species Total Total d d f f p p benchmark -102.9121 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 test -102.9121 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 s s benchmark 1.36 1.36 test 1.36 1.36 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename si2-lbfgs.param .param) 2> test.err.141216.inp=si2-lbfgs.param >&2 && mv $(basename si2-lbfgs.param .param).castep test.out.141216.inp=si2-lbfgs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=si2-lbfgs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=si2-lbfgs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt. Passed. Charge Charge Energy Energy Energy Energy benchmark 0.0 -0.0 -216.98562183 -216.98851875 -217.00355879 -217.00428979 test 0.0 -0.0 -216.98562183 -216.9885188 -217.00356091 -217.00428989 Energy Energy Force Force Force Force benchmark -217.00433396 -217.00433401 -0.08392 -0.46106 -0.46106 0.08392 test -217.00433396 -217.00433401 -0.0839 -0.46107 -0.46107 0.0839 Force Force Force Force Force Force Force benchmark 0.46106 0.46106 -0.07231 -0.42752 -0.42752 0.07231 0.42752 test 0.46107 0.46107 -0.07231 -0.42752 -0.42752 0.07231 0.42752 Force Force Force Force Force Force Force benchmark 0.42752 0.00579 0.1133 0.1133 -0.00579 -0.1133 -0.1133 test 0.42752 0.00575 0.11315 0.11315 -0.00575 -0.11315 -0.11315 Force Force Force Force Force Force Force benchmark -0.0027 -0.0261 -0.0261 0.0027 0.0261 0.0261 -0.00085 test -0.00272 -0.02607 -0.02607 0.00272 0.02607 0.02607 -0.00087 Force Force Force Force Force Force Force benchmark -0.00083 -0.00083 0.00085 0.00083 0.00083 -0.00068 0.00014 test -0.00082 -0.00082 0.00087 0.00082 0.00082 -0.00069 0.00014 Force Force Force Force Force Force Force benchmark 0.00014 0.00068 -0.00014 -0.00014 -0.00068 0.00014 0.00014 test 0.00014 0.00069 -0.00014 -0.00014 -0.00069 0.00014 0.00014 Force Force Force FreeEnergy FreeEnergy FreeEnergy benchmark 0.00068 -0.00014 -0.00014 -216.98562467 -216.98852111 -217.00355945 test 0.00069 -0.00014 -0.00014 -216.98562467 -216.98852116 -217.00356158 FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion benchmark -217.00429041 -217.00433458 -217.00433463 0.0 1.0 2.0 test -217.00429051 -217.00433458 -217.00433463 0.0 1.0 2.0 PS_Energy Pseudo Species Species Total Total d d f f p p benchmark -102.9121 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 test -102.9121 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 s s benchmark 1.36 1.36 test 1.36 1.36 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename si2-dmd.param .param) 2> test.err.141216.inp=si2-dmd.param >&2 && mv $(basename si2-dmd.param .param).castep test.out.141216.inp=si2-dmd.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=si2-dmd.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=si2-dmd.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt. Passed. Charge Charge Energy Energy Energy Energy benchmark 0.0 -0.0 -216.98562183 -216.98577007 -216.98591719 -216.98632045 test 0.0 -0.0 -216.98562183 -216.98577007 -216.98591719 -216.98632044 Energy Energy Energy Energy Energy benchmark -216.9869399 -216.98773589 -216.98867043 -216.98970829 -216.99081747 test -216.98693986 -216.98773579 -216.98867025 -216.989708 -216.99081706 Energy Energy Energy Energy Energy benchmark -216.99196937 -216.99313868 -216.99430314 -216.99544337 -216.99654267 test -216.99196883 -216.99313799 -216.99430229 -216.99544237 -216.99654153 Energy Energy Energy Energy Energy benchmark -216.99758696 -216.99856477 -216.9994672 -217.00028796 -217.00102328 test -216.9975857 -216.9985634 -216.99946575 -217.00028646 -217.00102175 Energy Energy Energy Energy Energy benchmark -217.00167179 -217.00223435 -217.00271377 -217.00311453 -217.00344243 test -217.00167027 -217.00223286 -217.00271235 -217.0031132 -217.0034412 Energy Energy Energy Energy Energy benchmark -217.00370421 -217.00390727 -217.00405929 -217.00416796 -217.00424074 test -217.00370311 -217.00390631 -217.00405848 -217.0041673 -217.00424022 Energy Energy Force Force Force Force benchmark -217.00428463 -217.00430605 -0.08392 -0.46106 -0.46106 0.08392 test -217.00428425 -217.0043058 -0.0839 -0.46107 -0.46107 0.0839 Force Force Force Force Force Force Force benchmark 0.46106 0.46106 -0.08329 -0.45936 -0.45936 0.08329 0.45936 test 0.46107 0.46107 -0.08329 -0.45936 -0.45936 0.08329 0.45936 Force Force Force Force Force Force Force benchmark 0.45936 -0.08267 -0.45764 -0.45764 0.08267 0.45764 0.45764 test 0.45936 -0.08267 -0.45764 -0.45764 0.08267 0.45764 0.45764 Force Force Force Force Force Force Force benchmark -0.08103 -0.45294 -0.45294 0.08103 0.45294 0.45294 -0.07862 test -0.08103 -0.45294 -0.45294 0.08103 0.45294 0.45294 -0.07862 Force Force Force Force Force Force Force benchmark -0.44584 -0.44584 0.07862 0.44584 0.44584 -0.07562 -0.43656 test -0.44584 -0.44584 0.07862 0.44584 0.44584 -0.07562 -0.43656 Force Force Force Force Force Force Force benchmark -0.43656 0.07562 0.43656 0.43656 -0.07226 -0.42558 -0.42558 test -0.43656 0.07562 0.43656 0.43656 -0.07227 -0.42559 -0.42559 Force Force Force Force Force Force Force benchmark 0.07226 0.42558 0.42558 -0.06873 -0.41317 -0.41317 0.06873 test 0.07227 0.42559 0.42559 -0.06873 -0.41318 -0.41318 0.06873 Force Force Force Force Force Force Force benchmark 0.41317 0.41317 -0.06517 -0.39958 -0.39958 0.06517 0.39958 test 0.41318 0.41318 -0.06518 -0.39959 -0.39958 0.06518 0.39959 Force Force Force Force Force Force Force benchmark 0.39958 -0.06169 -0.38494 -0.38493 0.06169 0.38494 0.38493 test 0.39958 -0.0617 -0.38494 -0.38494 0.0617 0.38494 0.38494 Force Force Force Force Force Force Force benchmark -0.05836 -0.36934 -0.36934 0.05836 0.36934 0.36934 -0.05523 test -0.05838 -0.36934 -0.36934 0.05838 0.36934 0.36934 -0.05525 Force Force Force Force Force Force Force benchmark -0.35282 -0.35281 0.05523 0.35282 0.35281 -0.0523 -0.33541 test -0.35284 -0.35284 0.05525 0.35284 0.35284 -0.05232 -0.33542 Force Force Force Force Force Force Force benchmark -0.3354 0.0523 0.33541 0.3354 -0.04958 -0.31715 -0.31714 test -0.33542 0.05232 0.33542 0.33542 -0.04961 -0.31717 -0.31717 Force Force Force Force Force Force Force benchmark 0.04958 0.31715 0.31714 -0.04706 -0.29809 -0.29808 0.04706 test 0.04961 0.31717 0.31717 -0.0471 -0.29811 -0.29811 0.0471 Force Force Force Force Force Force Force benchmark 0.29809 0.29808 -0.04474 -0.27833 -0.27831 0.04474 0.27833 test 0.29811 0.29811 -0.04478 -0.27835 -0.27835 0.04478 0.27835 Force Force Force Force Force Force Force benchmark 0.27831 -0.04261 -0.25798 -0.25796 0.04261 0.25798 0.25796 test 0.27835 -0.04265 -0.25799 -0.25799 0.04265 0.25799 0.25799 Force Force Force Force Force Force Force benchmark -0.04067 -0.2372 -0.23718 0.04067 0.2372 0.23718 -0.0389 test -0.04072 -0.23722 -0.23723 0.04072 0.23722 0.23723 -0.03896 Force Force Force Force Force Force Force benchmark -0.21615 -0.21613 0.0389 0.21615 0.21613 -0.03732 -0.19505 test -0.21619 -0.21619 0.03896 0.21619 0.21619 -0.03738 -0.19509 Force Force Force Force Force Force Force benchmark -0.19502 0.03732 0.19505 0.19502 -0.03591 -0.17409 -0.17406 test -0.19509 0.03738 0.19509 0.19509 -0.03597 -0.17413 -0.17413 Force Force Force Force Force Force Force benchmark 0.03591 0.17409 0.17406 -0.03465 -0.15345 -0.15342 0.03465 test 0.03597 0.17413 0.17413 -0.03472 -0.15349 -0.1535 0.03472 Force Force Force Force Force Force Force benchmark 0.15345 0.15342 -0.03353 -0.13332 -0.13329 0.03353 0.13332 test 0.15349 0.1535 -0.0336 -0.13335 -0.13336 0.0336 0.13335 Force Force Force Force Force Force Force benchmark 0.13329 -0.03252 -0.11386 -0.11382 0.03252 0.11386 0.11382 test 0.13336 -0.0326 -0.1139 -0.1139 0.0326 0.1139 0.1139 Force Force Force Force Force Force Force benchmark -0.03162 -0.09522 -0.09518 0.03162 0.09522 0.09518 -0.03078 test -0.0317 -0.09528 -0.09528 0.0317 0.09528 0.09528 -0.03086 Force Force Force Force Force Force Force benchmark -0.07755 -0.07751 0.03078 0.07755 0.07751 -0.02998 -0.06092 test -0.0776 -0.0776 0.03086 0.0776 0.0776 -0.03006 -0.06098 Force Force Force Force Force Force Force benchmark -0.06088 0.02998 0.06092 0.06088 -0.0292 -0.04544 -0.0454 test -0.06098 0.03006 0.06098 0.06098 -0.02929 -0.0455 -0.0455 Force Force Force Force Force Force Force benchmark 0.0292 0.04544 0.0454 -0.02843 -0.03115 -0.03111 0.02843 test 0.02929 0.0455 0.0455 -0.02851 -0.03121 -0.03122 0.02851 Force Force Force Force Force Force Force benchmark 0.03115 0.03111 -0.02763 -0.0181 -0.01806 0.02763 0.0181 test 0.03121 0.03122 -0.02772 -0.01816 -0.01816 0.02772 0.01816 Force Force Force Force Force Force Force benchmark 0.01806 -0.0268 -0.0063 -0.00625 0.0268 0.0063 0.00625 test 0.01816 -0.0269 -0.00637 -0.00637 0.0269 0.00637 0.00637 Force Force Force Force Force Force FreeEnergy benchmark -0.0268 -0.0063 -0.00625 0.0268 0.0063 0.00625 -216.98562467 test -0.0269 -0.00637 -0.00637 0.0269 0.00637 0.00637 -216.98562467 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -216.98577289 -216.98591998 -216.98632317 -216.98694252 -216.98773837 test -216.98577289 -216.98591998 -216.98632316 -216.98694247 -216.98773827 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -216.98867276 -216.98971045 -216.99081947 -216.99197121 -216.99314035 test -216.98867258 -216.98971017 -216.99081906 -216.99197066 -216.99313966 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -216.99430466 -216.99544475 -216.99654393 -216.99758811 -216.99856582 test -216.99430382 -216.99544376 -216.99654279 -216.99758685 -216.99856446 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -216.99946817 -217.00028886 -217.00102411 -217.00167258 -217.00223509 test -216.99946672 -217.00028735 -217.00102259 -217.00167105 -217.00223361 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -217.00271448 -217.00311522 -217.00344309 -217.00370486 -217.00390792 test -217.00271306 -217.00311389 -217.00344187 -217.00370377 -217.00390696 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -217.00405993 -217.0041686 -217.00424138 -217.00428527 -217.00430669 test -217.00405912 -217.00416794 -217.00424086 -217.00428489 -217.00430644 Identity_Diff Ion Ion PS_Energy Pseudo Species Species Total Total d benchmark 0.0 1.0 2.0 -102.9121 Si Si Si 4.0 4.0 0.0 test 0.0 1.0 2.0 -102.9121 Si Si Si 4.0 4.0 0.0 d f f p p s s benchmark 0.0 0.0 0.0 2.64 2.64 1.36 1.36 test 0.0 0.0 0.0 2.64 2.64 1.36 1.36 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename h2-qst.param .param) 2> test.err.141216.inp=h2-qst.param >&2 && mv $(basename h2-qst.param .param).castep test.out.141216.inp=h2-qst.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/TS-Search Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=h2-qst.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/TS-Search. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=h2-qst.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/TS-Search. Passed. Charge Charge Energy Energy Energy Energy benchmark 0.0 -0.0 -32.02906017 -32.02906018 -32.02905872 -29.52328595 test 0.0 -0.0 -32.02906017 -32.02906018 -32.02905872 -29.52328595 Energy Energy Energy Energy Energy benchmark -29.54714909 -29.50183282 -30.01659016 -29.50186684 -29.50183217 test -29.54714909 -29.50183282 -30.01659016 -29.50186684 -29.50183217 Energy Energy Energy Energy Energy benchmark -29.50183884 -29.50183345 -29.50298701 -29.50314996 -29.50242326 test -29.50183884 -29.50183345 -29.50298701 -29.50314996 -29.50242326 Energy Energy Energy Energy Energy benchmark -29.5045834 -29.51001096 -29.50986113 -29.51065671 -29.51065689 test -29.5045834 -29.51001096 -29.50986113 -29.51065671 -29.51065689 Force Force Force Force Force Force FreeEnergy benchmark 0.0 -1e-05 0.00353 -0.0 1e-05 -0.00353 -32.02906017 test 0.0 -1e-05 0.00353 -0.0 1e-05 -0.00353 -32.02906017 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -32.02906018 -32.02905872 -29.52328595 -29.54714909 -29.50183282 test -32.02906018 -32.02905872 -29.52328595 -29.54714909 -29.50183282 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.01659016 -29.50186684 -29.50183217 -29.50183884 -29.50183345 test -30.01659016 -29.50186684 -29.50183217 -29.50183884 -29.50183345 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -29.50298701 -29.50314996 -29.50242326 -29.5045834 -29.51001096 test -29.50298701 -29.50314996 -29.50242326 -29.5045834 -29.51001096 FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy benchmark -29.50986113 -29.51065671 -29.51065689 0.0 1.0 2.0 -12.4146 test -29.50986113 -29.51065671 -29.51065689 0.0 1.0 2.0 -12.4146 Pseudo Species Species Total Total d d f f p p s s benchmark H H H 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 test H H H 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename h2-neb.param .param) 2> test.err.141216.inp=h2-neb.param >&2 && mv $(basename h2-neb.param .param).castep test.out.141216.inp=h2-neb.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/TS-Search Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=h2-neb.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/TS-Search. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=h2-neb.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/TS-Search. Passed. Charge Charge Energy Energy Energy Energy benchmark 0.0 -0.0 -32.02906017 -32.02906018 -32.02905872 -29.52328595 test 0.0 -0.0 -32.02906017 -32.02906018 -32.02905872 -29.52328595 Energy Energy Energy Energy Energy benchmark -31.4261793 -30.52934847 -29.83849992 -29.62107525 -30.24533119 test -31.4261793 -30.52934847 -29.83849992 -29.62107525 -30.24533119 Energy Energy Energy Energy Energy benchmark -31.26230214 -31.42617923 -31.53352831 -31.5538526 -31.54835727 test -31.26230214 -31.42617923 -31.53352831 -31.5538526 -31.54835727 Energy Energy Energy Energy Energy benchmark -31.54576982 -31.54575772 -30.52934847 -30.7009944 -30.7344502 test -31.54576982 -31.54575772 -30.52934847 -30.7009944 -30.7344502 Energy Energy Energy Energy Energy benchmark -30.74419998 -30.73621065 -30.73540446 -30.73555947 -29.83849983 test -30.74419998 -30.73621065 -30.73540446 -30.73555947 -29.83849983 Energy Energy Energy Energy Energy benchmark -29.99865443 -29.98314515 -30.02644129 -30.10917141 -30.0731093 test -29.99865443 -29.98314515 -30.02644129 -30.10917141 -30.0731093 Energy Energy Energy Energy Energy benchmark -30.0762325 -30.07550278 -30.07415119 -30.07368229 -30.07364752 test -30.0762325 -30.07550278 -30.07415119 -30.07368229 -30.07364752 Energy Energy Energy Energy Energy benchmark -29.62107536 -29.63646818 -29.64273759 -29.64179498 -29.6402227 test -29.62107536 -29.63646818 -29.64273759 -29.64179498 -29.6402227 Energy Energy Energy Energy Energy benchmark -29.64008506 -30.24533119 -30.3314639 -30.37184377 -30.36471379 test -29.64008506 -30.24533119 -30.3314639 -30.37184377 -30.36471379 Energy Energy Energy Energy Energy benchmark -30.35792948 -30.35794041 -31.26230214 -31.42293681 -31.47750571 test -30.35792948 -30.35794041 -31.26230214 -31.42293681 -31.47750571 Energy Energy Energy Energy Energy benchmark -31.46846539 -31.45986917 -31.45994638 -31.54575763 -31.56357415 test -31.46846539 -31.45986917 -31.45994638 -31.54575763 -31.56357415 Energy Energy Energy Energy Energy benchmark -31.69246829 -31.67518287 -31.68057978 -31.68089 -30.73555942 test -31.69246829 -31.67518287 -31.68057978 -31.68089 -30.73555942 Energy Energy Energy Energy Energy benchmark -30.83438748 -31.12911683 -31.39453745 -31.34932049 -31.36631176 test -30.83438748 -31.12911683 -31.39453745 -31.34932049 -31.36631176 Energy Energy Energy Energy Energy benchmark -31.36970824 -31.37585479 -31.37608765 -29.98314501 -30.1916627 test -31.36970824 -31.37585479 -31.37608765 -29.98314501 -30.1916627 Energy Energy Energy Energy Energy benchmark -30.33285366 -30.60048746 -30.87141154 -30.99443979 -30.92565156 test -30.33285366 -30.60048746 -30.87141154 -30.99443979 -30.92565156 Energy Energy Energy Energy Energy benchmark -30.88474241 -30.8627323 -30.86614979 -30.86691847 -30.86698516 test -30.88474241 -30.8627323 -30.86614979 -30.86691847 -30.86698516 Energy Energy Energy Energy Energy benchmark -29.64008506 -29.66384617 -29.67538945 -29.6877544 -29.68343115 test -29.64008506 -29.66384617 -29.67538945 -29.6877544 -29.68343115 Energy Energy Energy Energy Energy benchmark -29.6828865 -29.68285116 -30.35794038 -30.42230502 -30.64824413 test -29.6828865 -29.68285116 -30.35794038 -30.42230502 -30.64824413 Energy Energy Energy Energy Energy benchmark -30.86291449 -30.76352579 -30.78477637 -30.78877027 -30.78799462 test -30.86291449 -30.76352579 -30.78477637 -30.78877027 -30.78799462 Energy Energy Energy Energy Energy benchmark -30.78633607 -30.78645249 -31.45994636 -31.43349432 -31.60779731 test -30.78633607 -30.78645249 -31.45994636 -31.43349432 -31.60779731 Energy Energy Energy Energy Energy benchmark -31.92801762 -32.03883096 -32.02152671 -32.03325643 -32.03840112 test -31.92801762 -32.03883097 -32.02152711 -32.0332566 -32.0384011 Energy Energy Energy Energy Energy benchmark -32.03819652 -31.68089 -31.68674135 -31.82518311 -31.9479582 test -32.0381965 -31.68089 -31.68674135 -31.82518311 -31.9479582 Energy Energy Energy Energy Energy benchmark -31.97750315 -32.03513518 -32.03797888 -32.03813481 -32.03813556 test -31.97750315 -32.03513518 -32.03797888 -32.03813481 -32.03813556 Energy Energy Energy Energy Energy benchmark -31.37608762 -31.38445005 -31.51572432 -31.7221593 -32.0238549 test -31.37608762 -31.38445005 -31.51572432 -31.7221593 -32.0238549 Energy Energy Energy Energy Energy benchmark -32.01891999 -32.02976206 -32.03079978 -32.03086346 -32.03086683 test -32.01891999 -32.02976206 -32.03079978 -32.03086346 -32.03086683 Energy Energy Energy Energy Energy benchmark -30.86698505 -30.67205973 -30.51760583 -30.58499263 -30.79110937 test -30.86698505 -30.67205973 -30.51760583 -30.58499263 -30.79110937 Energy Energy Energy Energy Energy benchmark -30.7383067 -30.72739323 -30.72233117 -30.72211746 -30.72201901 test -30.7383067 -30.72739323 -30.72233117 -30.72211746 -30.72201901 Energy Energy Energy Energy Energy benchmark -29.68285098 -29.76921922 -29.81143605 -29.90411651 -30.10233626 test -29.68285098 -29.76921922 -29.81143605 -29.90411651 -30.10233626 Energy Energy Energy Energy Energy benchmark -30.30260672 -30.27870761 -30.25038437 -30.2370536 -30.23790148 test -30.30260672 -30.27870761 -30.25038437 -30.2370536 -30.23790148 Energy Energy Energy Energy Energy benchmark -30.23768991 -30.23769672 -30.78645244 -30.79007631 -31.00413748 test -30.23768991 -30.23769672 -30.78645244 -30.7900764 -31.00413763 Energy Energy Energy Energy Energy benchmark -31.51461088 -31.92488134 -31.98002938 -32.01944354 -32.02443534 test -31.51461109 -31.92488148 -31.98002928 -32.01944351 -32.0244353 Energy Energy Energy Energy Energy benchmark -32.02906932 -32.02906065 -32.03819657 -32.04610076 -32.01648538 test -32.02906931 -32.02906063 -32.03819655 -32.04610076 -32.01648544 Energy Energy Energy Energy Energy benchmark -31.98540263 -32.0121936 -32.02854981 -32.02846422 -32.02847214 test -31.98540257 -32.01219357 -32.02854988 -32.02846422 -32.02847214 Energy Energy Energy Energy Energy benchmark -32.03813556 -32.02430009 -32.02743875 -32.02789081 -32.02863793 test -32.03813556 -32.02430009 -32.02743875 -32.02789081 -32.02863793 Energy Energy Energy Energy Energy benchmark -32.02886686 -32.02886992 -32.03086663 -32.00454723 -31.9071725 test -32.02886686 -32.02886992 -32.03086663 -32.00454723 -31.9071725 Energy Energy Energy Energy Energy benchmark -31.92998183 -32.0011739 -32.00881448 -32.00358336 -31.99794229 test -31.92998183 -32.0011739 -32.00881448 -32.00358336 -31.99794229 Energy Energy Energy Energy Energy benchmark -31.99804373 -31.998079 -30.72211737 -30.70831766 -30.9321012 test -31.99804373 -31.998079 -30.72211737 -30.70831766 -30.9321012 Energy Energy Energy Energy Energy benchmark -31.29417227 -31.32433707 -31.27471854 -31.27150965 -31.26351871 test -31.29417227 -31.32433707 -31.27471854 -31.27150965 -31.26351871 Energy Energy Energy Energy Energy benchmark -31.26481488 -31.26481798 -30.23769671 -30.12312198 -30.19626518 test -31.26481488 -31.26481798 -30.23769671 -30.12312195 -30.19626512 Energy Energy Energy Energy Energy benchmark -30.37355338 -30.33756984 -30.33200361 -30.31856559 -30.3218528 test -30.3735531 -30.33756923 -30.33200297 -30.31856534 -30.32185237 Energy Energy Energy Energy Energy benchmark -30.32183893 -32.02906066 -31.95672289 -31.57684281 -31.54141892 test -30.32183849 -32.02906064 -31.95672254 -31.57684162 -31.54141769 Energy Energy Energy Energy Energy benchmark -31.58551256 -31.61163533 -31.60014841 -31.59884652 -31.59801672 test -31.58551115 -31.61163383 -31.60014697 -31.59884507 -31.59801528 Energy Energy Energy Energy Energy benchmark -31.59799372 -32.02847213 -32.02801517 -32.03202762 -32.03365144 test -31.59799229 -32.02847213 -32.02801513 -32.0320276 -32.03365145 Energy Energy Energy Energy Energy benchmark -32.03383614 -32.03374784 -32.03371944 -31.998079 -31.99364461 test -32.03383616 -32.03374786 -32.03371945 -31.998079 -31.99364461 Energy Energy Energy Energy Energy benchmark -31.98642345 -31.99320529 -32.02554147 -32.03642965 -32.03414374 test -31.98642345 -31.99320529 -32.02554147 -32.03642965 -32.03414374 Energy Energy Energy Energy Energy benchmark -32.03690609 -32.04037519 -32.04004575 -32.03976066 -32.03975349 test -32.03690609 -32.04037519 -32.04004575 -32.03976066 -32.03975349 Energy Energy Energy Energy Energy benchmark -31.26481794 -31.11146683 -31.19352176 -31.4886825 -31.76068516 test -31.26481794 -31.11146683 -31.19352176 -31.4886825 -31.76068516 Energy Energy Energy Energy Energy benchmark -31.5911743 -31.61634806 -31.64227662 -31.62306317 -31.60397356 test -31.5911743 -31.61634806 -31.64227662 -31.62306317 -31.60397356 Energy Energy Energy Energy Energy benchmark -31.6039548 -30.32183892 -30.16512401 -30.22406017 -30.33907005 test -31.6039548 -30.32183849 -30.16512308 -30.22405861 -30.33906714 Energy Energy Energy Energy Energy benchmark -30.28358692 -30.28095019 -30.27501972 -30.27275319 -30.27258103 test -30.28358462 -30.28094782 -30.27501738 -30.27275092 -30.27257876 Energy Energy Energy Energy Energy benchmark -30.27257982 -31.59801665 -31.51489014 -31.54152104 -31.71607601 test -30.27257756 -31.59801522 -31.51488831 -31.54151998 -31.71607551 Energy Energy Energy Energy Energy benchmark -31.98346893 -32.00333377 -31.98962678 -31.9805028 -31.97629715 test -31.98346823 -32.00333213 -31.98962566 -31.98050078 -31.97629584 Energy Energy Energy Energy Energy benchmark -31.97714534 -31.97747184 -31.97752419 -31.97752362 -32.03371929 test -31.97714407 -31.97747053 -31.97752287 -31.9775223 -32.03371931 Energy Energy Energy Energy Energy benchmark -32.01478429 -32.01744473 -32.03255416 -32.03517447 -32.03504509 test -32.01478441 -32.01744488 -32.03255416 -32.03517445 -32.03504507 Energy Energy Energy Energy Energy benchmark -32.03507903 -32.0397535 -32.03548271 -31.99998459 -31.98470198 test -32.03507901 -32.0397535 -32.03548271 -31.99998459 -31.98470198 Energy Energy Energy Energy Energy benchmark -32.02945383 -32.03108681 -32.03222578 -32.03206562 -32.03206653 test -32.02945383 -32.03108681 -32.03222578 -32.03206562 -32.03206653 Energy Energy Energy Energy Energy benchmark -31.60395443 -31.33181202 -30.81832611 -30.50309191 -30.53280695 test -31.60395443 -31.33181202 -30.81832611 -30.50309191 -30.53280695 Energy Energy Energy Energy Energy benchmark -30.70620836 -30.66748071 -30.65827805 -30.65358933 -30.65381452 test -30.70620836 -30.66748071 -30.65827805 -30.65358933 -30.65381452 Energy Energy Energy Energy Energy benchmark -30.65381933 -30.27258103 -30.30339962 -30.50476187 -30.88135006 test -30.65381933 -30.27257876 -30.30339901 -30.50476227 -30.8813494 Energy Energy Energy Energy Energy benchmark -31.19257336 -31.00362616 -31.00430623 -31.01911015 -30.99704395 test -31.19257219 -31.00362399 -31.0043048 -31.01910823 -30.9970418 Energy Energy Energy Energy Energy benchmark -30.99419775 -30.99355657 -30.9936471 -30.99364785 -31.97752357 test -30.99419565 -30.99355451 -30.99364503 -30.99364578 -31.97752225 Energy Energy Energy Energy Energy benchmark -31.99571232 -32.00960452 -32.03708539 -32.02946337 -32.03138363 test -31.99571108 -32.00960367 -32.03708529 -32.02946333 -32.03138365 Energy Energy Energy Energy Energy benchmark -32.03181624 -32.03173409 -32.03171338 -32.03507898 -32.02552438 test -32.03181627 -32.03173412 -32.03171341 -32.03507896 -32.02552438 Energy Energy Energy Energy Energy benchmark -32.03191679 -32.02831026 -32.02871436 -32.02881145 -32.02880635 test -32.03191681 -32.02831027 -32.02871437 -32.02881145 -32.02880635 Energy Energy Energy Energy Energy benchmark -32.03206653 -31.9284978 -31.51024879 -31.60460656 -31.62195552 test -32.03206653 -31.9284978 -31.51024879 -31.60460656 -31.62195552 Energy Energy Energy Energy Energy benchmark -31.61619969 -31.60544718 -31.60447209 -31.60450185 -30.65381926 test -31.61619969 -31.60544718 -31.60447209 -31.60450185 -30.65381926 Energy Energy Energy Energy Energy benchmark -30.36450857 -30.26616973 -30.27386888 -30.28591751 -30.27913229 test -30.36450857 -30.26616973 -30.27386888 -30.28591751 -30.27913229 Energy Energy Energy Energy Energy benchmark -30.27917557 -30.27915363 -30.99364785 -30.70455494 -30.23020911 test -30.27917557 -30.27915363 -30.99364578 -30.70455331 -30.2302079 Energy Energy Energy Energy Energy benchmark -30.21571206 -30.29118086 -30.39349163 -30.33728983 -30.33834944 test -30.21571253 -30.29118317 -30.39349196 -30.33729063 -30.33834993 Energy Energy Energy Energy Energy benchmark -30.33614283 -30.33475527 -30.33461496 -32.02880635 -32.02880427 test -30.33614329 -30.3347558 -30.3346155 -32.02880635 -32.02880428 Energy Energy Energy Energy Energy benchmark -31.60450185 -31.47286808 -31.55138356 -31.65755976 -31.60465327 test -31.60450185 -31.47286808 -31.55138356 -31.65755976 -31.60465327 Energy Energy Energy Energy Energy benchmark -31.60546901 -31.60121509 -31.59917915 -31.59882481 -31.59883916 test -31.60546901 -31.60121509 -31.59917915 -31.59882481 -31.59883916 Energy Energy Energy Energy Energy benchmark -30.27915348 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-31.64227662 -31.62306317 -31.60397356 -31.6039548 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.32183892 -30.16512401 -30.22406017 -30.33907005 -30.28358692 test -30.32183849 -30.16512308 -30.22405861 -30.33906714 -30.28358462 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.28095019 -30.27501972 -30.27275319 -30.27258103 -30.27257982 test -30.28094782 -30.27501738 -30.27275092 -30.27257876 -30.27257756 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -31.59801665 -31.51489014 -31.54152104 -31.71607601 -31.98346893 test -31.59801522 -31.51488831 -31.54151998 -31.71607551 -31.98346823 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -32.00333377 -31.98962678 -31.9805028 -31.97629715 -31.97714534 test -32.00333213 -31.98962566 -31.98050078 -31.97629584 -31.97714407 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -31.97747184 -31.97752419 -31.97752362 -32.03371929 -32.01478429 test -31.97747053 -31.97752287 -31.9775223 -32.03371931 -32.01478441 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -32.01744473 -32.03255416 -32.03517447 -32.03504509 -32.03507903 test -32.01744488 -32.03255416 -32.03517445 -32.03504507 -32.03507901 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -32.0397535 -32.03548271 -31.99998459 -31.98470198 -32.02945383 test -32.0397535 -32.03548271 -31.99998459 -31.98470198 -32.02945383 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -32.03108681 -32.03222578 -32.03206562 -32.03206653 -31.60395443 test -32.03108681 -32.03222578 -32.03206562 -32.03206653 -31.60395443 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -31.33181202 -30.81832611 -30.50309191 -30.53280695 -30.70620836 test -31.33181202 -30.81832611 -30.50309191 -30.53280695 -30.70620836 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.66748071 -30.65827805 -30.65358933 -30.65381452 -30.65381933 test -30.66748071 -30.65827805 -30.65358933 -30.65381452 -30.65381933 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.27258103 -30.30339962 -30.50476187 -30.88135006 -31.19257336 test -30.27257876 -30.30339901 -30.50476227 -30.8813494 -31.19257219 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -31.00362616 -31.00430623 -31.01911015 -30.99704395 -30.99419775 test -31.00362399 -31.0043048 -31.01910823 -30.9970418 -30.99419565 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.99355657 -30.9936471 -30.99364785 -31.97752357 -31.99571232 test -30.99355451 -30.99364503 -30.99364578 -31.97752225 -31.99571108 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -32.00960452 -32.03708539 -32.02946337 -32.03138363 -32.03181624 test -32.00960367 -32.03708529 -32.02946333 -32.03138365 -32.03181627 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -32.03173409 -32.03171338 -32.03507898 -32.02552438 -32.03191679 test -32.03173412 -32.03171341 -32.03507896 -32.02552438 -32.03191681 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -32.02831026 -32.02871436 -32.02881145 -32.02880635 -32.03206653 test -32.02831027 -32.02871437 -32.02881145 -32.02880635 -32.03206653 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -31.9284978 -31.51024879 -31.60460656 -31.62195552 -31.61619969 test -31.9284978 -31.51024879 -31.60460656 -31.62195552 -31.61619969 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -31.60544718 -31.60447209 -31.60450185 -30.65381926 -30.36450857 test -31.60544718 -31.60447209 -31.60450185 -30.65381926 -30.36450857 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.26616973 -30.27386888 -30.28591751 -30.27913229 -30.27917557 test -30.26616973 -30.27386888 -30.28591751 -30.27913229 -30.27917557 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.27915363 -30.99364785 -30.70455494 -30.23020911 -30.21571206 test -30.27915363 -30.99364578 -30.70455331 -30.2302079 -30.21571253 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.29118086 -30.39349163 -30.33728983 -30.33834944 -30.33614283 test -30.29118317 -30.39349196 -30.33729063 -30.33834993 -30.33614329 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.33475527 -30.33461496 -32.02880635 -32.02880427 -31.60450185 test -30.3347558 -30.3346155 -32.02880635 -32.02880428 -31.60450185 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -31.47286808 -31.55138356 -31.65755976 -31.60465327 -31.60546901 test -31.47286808 -31.55138356 -31.65755976 -31.60465327 -31.60546901 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -31.60121509 -31.59917915 -31.59882481 -31.59883916 -30.27915348 test -31.60121509 -31.59917915 -31.59882481 -31.59883916 -30.27915348 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.41434187 -30.66933946 -30.86557146 -30.73763333 -30.72252389 test -30.41434187 -30.66933946 -30.86557146 -30.73763333 -30.72252389 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.72152361 -30.71705726 -30.71582538 -30.71583432 -30.29118092 test -30.72152361 -30.71705726 -30.71582538 -30.71583432 -30.29118322 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.29602819 -30.36757771 -30.3322303 -30.33532694 -30.33513134 test -30.29602934 -30.36757613 -30.33223111 -30.33532748 -30.33513184 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.33470867 -30.33461637 -30.3346151 -31.59883916 -31.54154055 test -30.3347092 -30.33461691 -30.33461564 -31.59883916 -31.54154055 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -31.51585309 -31.62355612 -31.8476029 -31.72810764 -31.76407646 test -31.51585309 -31.62355612 -31.8476029 -31.72810764 -31.76407646 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -31.79088035 -31.78124986 -31.78122177 -31.78034635 -31.77992993 test -31.79088035 -31.78124986 -31.78122177 -31.78034635 -31.77992993 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.71583425 -30.59009683 -30.70216756 -31.01334374 -31.333041 test -30.71583425 -30.59009683 -30.70216756 -31.01334374 -31.333041 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -31.25878483 -31.23782755 -31.23152796 -31.22312705 -31.22136819 test -31.25878483 -31.23782755 -31.23152796 -31.22312705 -31.22136819 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -31.22134685 -30.3346151 -30.33461417 -30.33461506 -31.78034636 test -31.22134685 -30.33461564 -30.33461471 -30.3346156 -31.78034636 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -31.81847342 -31.87295197 -31.97936417 -32.00799642 -32.03362742 test -31.81847342 -31.87295197 -31.97936417 -32.00799642 -32.03362742 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -32.03594873 -32.03596916 -32.03597229 -31.22136814 -30.98894138 test -32.03594873 -32.03596916 -32.03597229 -31.22136814 -30.98894138 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.54556167 -30.58465374 -30.79163475 -30.81205765 -30.75729462 test -30.54556167 -30.58465374 -30.79163475 -30.81205765 -30.75729462 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.7648827 -30.7634258 -30.76329381 -30.76329838 -29.52328577 test -30.7648827 -30.7634258 -30.76329381 -30.76329838 -29.52328577 Identity_Diff Ion Ion PS_Energy Pseudo Species Species Total Total d benchmark 0.0 1.0 2.0 -12.4146 H H H 1.0 1.0 0.0 test 0.0 1.0 2.0 -12.4146 H H H 1.0 1.0 0.0 d f f p p s s benchmark 0.0 0.0 0.0 0.0 0.0 1.0 1.0 test 0.0 0.0 0.0 0.0 0.0 1.0 1.0 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename h2-lst.param .param) 2> test.err.141216.inp=h2-lst.param >&2 && mv $(basename h2-lst.param .param).castep test.out.141216.inp=h2-lst.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/TS-Search Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=h2-lst.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/TS-Search. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=h2-lst.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/TS-Search. Passed. Charge Charge Energy Energy Energy Energy benchmark -0.0 0.0 -32.02904358 -32.02904359 -32.02904344 -30.75856653 test -0.0 0.0 -32.02904358 -32.02904359 -32.02904344 -30.75856653 Energy Energy Energy Energy Energy benchmark -29.64543803 -29.64543792 -30.75856647 -32.02904359 -31.54300152 test -29.64543803 -29.64543792 -30.75856647 -32.02904359 -31.54300152 Energy Energy Energy Energy Energy benchmark -30.75856646 -30.07456942 -29.64543797 -29.51037763 -29.64543784 test -30.75856646 -30.07456942 -29.64543797 -29.51037763 -29.64543784 Energy Energy Energy Energy Energy benchmark -29.52886868 -29.52887343 -29.51300347 -29.51300292 -29.51075875 test -29.52886868 -29.52887343 -29.51300347 -29.51300292 -29.51075875 Energy Energy Energy Energy Energy benchmark -29.51075851 -29.51043321 -29.5104332 -29.51038586 -29.5103859 test -29.51075851 -29.51043321 -29.5104332 -29.51038586 -29.5103859 Energy Energy Energy Energy Force Force benchmark -29.51037781 -29.51160707 -29.51160709 -29.51037753 -0.0 -0.0 test -29.51037781 -29.51160707 -29.51160709 -29.51037753 -0.0 -0.0 Force Force Force Force FreeEnergy FreeEnergy benchmark -0.00023 0.0 0.0 0.00023 -32.02904358 -32.02904359 test -0.00023 0.0 0.0 0.00023 -32.02904358 -32.02904359 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -32.02904344 -30.75856653 -29.64543803 -29.64543792 -30.75856647 test -32.02904344 -30.75856653 -29.64543803 -29.64543792 -30.75856647 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -32.02904359 -31.54300152 -30.75856646 -30.07456942 -29.64543797 test -32.02904359 -31.54300152 -30.75856646 -30.07456942 -29.64543797 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -29.51037763 -29.64543784 -29.52886868 -29.52887343 -29.51300347 test -29.51037763 -29.64543784 -29.52886868 -29.52887343 -29.51300347 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -29.51300292 -29.51075875 -29.51075851 -29.51043321 -29.5104332 test -29.51300292 -29.51075875 -29.51075851 -29.51043321 -29.5104332 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -29.51038586 -29.5103859 -29.51037781 -29.51160707 -29.51160709 test -29.51038586 -29.5103859 -29.51037781 -29.51160707 -29.51160709 FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species Species benchmark -29.51037753 0.0 1.0 2.0 -12.4146 H H H test -29.51037753 0.0 1.0 2.0 -12.4146 H H H Total Total d d f f p p s s benchmark 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 test 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename TiO2-geom.param .param) 2> test.err.141216.inp=TiO2-geom.param >&2 && mv $(basename TiO2-geom.param .param).castep test.out.141216.inp=TiO2-geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/TiO2-geom Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=TiO2-geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/TiO2-geom. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=TiO2-geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/TiO2-geom. Passed. Charge Charge Charge Charge Charge Charge Energy benchmark -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2293.0007094 test -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2293.0007094 Energy Energy Energy Energy benchmark -2293.30447395 -2293.72447028 -2293.68734001 -2293.6540776 test -2293.30447395 -2293.72447028 -2293.68741827 -2293.65386928 Energy Energy Force Force Force Force benchmark -2293.67344175 -2293.66786478 -0.30169 -0.30169 -0.0 0.30169 test -2293.67348311 -2293.66784904 -0.30173 -0.30173 0.0 0.30173 Force Force Force Force Force Force Force benchmark 0.30169 -0.0 -0.30169 0.30169 0.0 0.30169 -0.30169 test 0.30173 -0.0 -0.30173 0.30173 -0.0 0.30173 -0.30173 Force Force Force Force Force Force Force benchmark 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.29755 0.29755 0.0 -0.29755 -0.29755 -0.0 0.29755 test 0.29761 0.29761 0.0 -0.29761 -0.29761 -0.0 0.29761 Force Force Force Force Force Force Force benchmark -0.29755 0.0 -0.29755 0.29755 0.0 0.0 -0.0 test -0.29761 0.0 -0.29761 0.29761 -0.0 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 0.0 0.02023 0.02023 0.0 test 0.0 0.0 0.0 0.0 0.02032 0.02032 -0.0 Force Force Force Force Force Force Force benchmark -0.02023 -0.02023 -0.0 0.02023 -0.02023 0.0 -0.02023 test -0.02032 -0.02032 0.0 0.02032 -0.02032 -0.0 -0.02032 Force Force Force Force Force Force Force benchmark 0.02023 0.0 0.0 0.0 0.0 0.0 0.0 test 0.02032 0.0 0.0 0.0 0.0 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.00184 -0.00184 0.0 0.00184 0.00184 0.0 test 0.0 -0.00188 -0.00188 0.0 0.00188 0.00188 -0.0 Force Force Force Force Force Force Force benchmark -0.00184 0.00184 0.0 0.00184 -0.00184 0.0 0.0 test -0.00188 0.00188 -0.0 0.00188 -0.00188 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 0.0 0.0 -0.00064 -0.00064 test 0.0 0.0 0.0 0.0 0.0 -0.00063 -0.00063 Force Force Force Force Force Force Force benchmark -0.0 0.00064 0.00064 0.0 -0.00064 0.00064 0.0 test 0.0 0.00063 0.00063 -0.0 -0.00063 0.00063 0.0 Force Force Force Force Force Force Force benchmark 0.00064 -0.00064 0.0 -0.0 0.0 0.0 0.0 test 0.00063 -0.00063 -0.0 0.0 0.0 0.0 0.0 Force Force Force Force Force Force Force benchmark -0.0 0.0 -0.00064 -0.00064 -0.0 0.00064 0.00064 test 0.0 0.0 -0.00063 -0.00063 0.0 0.00063 0.00063 Force Force Force Force Force Force Force benchmark 0.0 -0.00064 0.00064 0.0 0.00064 -0.00064 0.0 test -0.0 -0.00063 0.00063 0.0 0.00063 -0.00063 -0.0 Force Force Force Force Force Force Identity_Diff benchmark -0.0 0.0 0.0 0.0 -0.0 0.0 0.0 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 Identity_Diff Ion Ion Ion Ion Ion Ion PS_Energy PS_Energy Pseudo benchmark 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 -262.9646 O test 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 -262.9646 O Pseudo Species Species Species Species Species Species Stress benchmark Ti O O O O Ti Ti -10.0801 test Ti O O O O Ti Ti -10.0775 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 0.0 -10.0801 0.0 -12.7849 -10.0801 0.0 test 0.0 0.0 -10.0775 0.0 -12.783 -10.0775 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -10.0801 0.0 -12.7849 -10.0801 0.0 0.0 test 0.0 -10.0775 0.0 -12.783 -10.0775 0.0 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -10.0801 0.0 -12.7849 -10.0801 0.0 0.0 -10.0801 test -10.0775 0.0 -12.783 -10.0775 0.0 0.0 -10.0775 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -12.7849 -10.0801 0.0 0.0 -10.0801 0.0 test 0.0 -12.783 -10.0775 0.0 0.0 -10.0775 0.0 Stress Stress Stress Stress Stress Stress Stress Total benchmark -12.7849 -10.0801 0.0 0.0 -10.0801 0.0 -12.7849 6.61 test -12.783 -10.0775 0.0 0.0 -10.0775 0.0 -12.783 6.61 Total Total Total Total Total d d d d d d benchmark 6.61 6.61 6.61 2.78 2.78 0.0 0.0 0.0 0.0 2.36 2.36 test 6.61 6.61 6.61 2.78 2.78 0.0 0.0 0.0 0.0 2.36 2.36 dEtot/dlogE f f f f f f p p p p p p s benchmark -22.328614 0.0 0.0 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 0.25 0.25 1.86 test -22.328614 0.0 0.0 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 0.25 0.25 1.86 s s s s s benchmark 1.86 1.86 1.86 0.17 0.17 test 1.86 1.86 1.86 0.17 0.17 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si8-md-NVE-extrap0.param .param) 2> test.err.141216.inp=Si8-md-NVE-extrap0.param >&2 && mv $(basename Si8-md-NVE-extrap0.param .param).castep test.out.141216.inp=Si8-md-NVE-extrap0.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-md-NVE-extrap0.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-md-NVE-extrap0.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD. Passed. Charge Charge Charge Charge Charge Charge Charge Charge Energy benchmark -0.0 0.0 -0.0 0.0 0.01 0.0 -0.0 -0.0 -855.46111436 test -0.0 0.0 -0.0 0.0 0.01 0.0 -0.0 -0.0 -855.46111436 Energy Energy Energy Energy Energy benchmark -855.4600958 -855.46460901 -855.47440886 -855.48853301 -855.50541126 test -855.46009581 -855.46460902 -855.47440887 -855.48853301 -855.50541125 Energy Energy Energy Energy Energy benchmark -855.5231209 -855.53973017 -855.55379015 -855.56437671 -855.57092621 test -855.52312089 -855.53973015 -855.55379013 -855.56437669 -855.5709262 Force Force Force Force Force Force Force benchmark -0.24424 -0.33045 0.32248 0.3792 0.32246 -0.98588 0.31346 test -0.24425 -0.33045 0.32248 0.37919 0.32244 -0.9859 0.31347 Force Force Force Force Force Force Force benchmark 0.33994 -1.16078 -0.26764 -0.23554 -0.24212 -0.84913 -0.08911 test 0.33995 -1.16077 -0.26764 -0.23553 -0.24211 -0.84913 -0.08912 Force Force Force Force Force Force Force benchmark 0.55066 0.58406 0.05749 0.5059 0.15433 -0.58676 0.5394 test 0.55065 0.58406 0.0575 0.5059 0.15432 -0.58676 0.53942 Force Force Force Force Force Force Force benchmark -0.07004 0.52196 0.47033 -0.24252 -0.25647 0.41878 0.49293 test -0.07003 0.52197 0.47034 -0.24252 -0.25647 0.41878 0.49293 Force Force Force Force Force Force Force benchmark 0.35714 -1.04125 0.28287 0.43199 -1.12614 -0.21017 -0.30755 test 0.35714 -1.04124 0.28287 0.43199 -1.12614 -0.21017 -0.30755 Force Force Force Force Force Force Force benchmark -0.20273 -0.93636 -0.11591 0.63006 0.52217 0.04838 0.45663 test -0.20273 -0.93636 -0.11591 0.63006 0.52217 0.04838 0.45663 Force Force Force Force Force Force Force benchmark 0.11035 -0.64048 0.49338 -0.01928 0.4829 0.37128 -0.23642 test 0.11035 -0.64047 0.49338 -0.01928 0.4829 0.37128 -0.23642 Force Force Force Force Force Force Force benchmark -0.17601 0.50857 0.58761 0.37635 -1.06619 0.23501 0.51166 test -0.17601 0.50857 0.58761 0.37635 -1.06619 0.23501 0.51166 Force Force Force Force Force Force Force benchmark -1.05429 -0.14649 -0.37465 -0.14758 -0.99706 -0.13222 0.68734 test -1.05429 -0.14649 -0.37465 -0.14758 -0.99706 -0.13222 0.68734 Force Force Force Force Force Force Force benchmark 0.45548 0.03813 0.39085 0.07121 -0.67375 0.42942 0.03066 test 0.45548 0.03813 0.39085 0.07121 -0.67375 0.42942 0.03066 Force Force Force Force Force Force Force benchmark 0.4305 0.25189 -0.22599 -0.09179 0.58855 0.65986 0.3763 test 0.4305 0.25189 -0.22599 -0.09179 0.58855 0.65986 0.3763 Force Force Force Force Force Force Force benchmark -1.05695 0.1686 0.57841 -0.94594 -0.07804 -0.43826 -0.07795 test -1.05695 0.1686 0.57841 -0.94594 -0.07804 -0.43826 -0.07795 Force Force Force Force Force Force Force benchmark -1.02685 -0.13525 0.7201 0.38615 0.02785 0.31096 0.03577 test -1.02685 -0.13525 0.7201 0.38615 0.02785 0.31096 0.03577 Force Force Force Force Force Force Force benchmark -0.68412 0.34964 0.0805 0.36687 0.11159 -0.21122 -0.00698 test -0.68412 0.34964 0.0805 0.36687 0.11159 -0.21122 -0.00698 Force Force Force Force Force Force Force benchmark 0.65532 0.70775 0.3548 -1.01188 0.08419 0.63193 -0.80418 test 0.65532 0.70775 0.3548 -1.01188 0.08419 0.63193 -0.80418 Force Force Force Force Force Force Force benchmark -0.00682 -0.4989 0.00365 -1.02282 -0.1239 0.72757 0.31618 test -0.00682 -0.4989 0.00365 -1.02282 -0.1239 0.72757 0.31618 Force Force Force Force Force Force Force benchmark 0.01871 0.22026 0.00208 -0.67015 0.25689 0.13066 0.29448 test 0.01871 0.22026 0.00208 -0.67015 0.25689 0.13066 0.29448 Force Force Force Force Force Force Force benchmark -0.04761 -0.19097 0.07707 0.70689 0.73116 0.31207 -0.93169 test -0.04761 -0.19097 0.07707 0.70689 0.73116 0.31207 -0.93169 Force Force Force Force Force Force Force benchmark -0.01599 0.67223 -0.63193 0.066 -0.55661 0.09561 -0.98445 test -0.01599 0.67223 -0.63193 0.066 -0.55661 0.09561 -0.98445 Force Force Force Force Force Force Force benchmark -0.09877 0.70867 0.24566 0.01107 0.12148 -0.03307 -0.63285 test -0.09877 0.70867 0.24566 0.01107 0.12148 -0.03307 -0.63285 Force Force Force Force Force Force Force benchmark 0.15349 0.18165 0.2158 -0.22252 -0.16478 0.15811 0.74003 test 0.15349 0.18165 0.2158 -0.22252 -0.16478 0.15811 0.74003 Force Force Force Force Force Force Force benchmark 0.73072 0.2498 -0.8196 -0.12743 0.69844 -0.43566 0.13781 test 0.73072 0.24981 -0.8196 -0.12743 0.69844 -0.43566 0.13781 Force Force Force Force Force Force Force benchmark -0.6097 0.19417 -0.91246 -0.06207 0.66468 0.17525 0.00555 test -0.6097 0.19417 -0.91246 -0.06207 0.66468 0.17525 0.00555 Force Force Force Force Force Force Force benchmark 0.01831 -0.07188 -0.57395 0.0434 0.23275 0.13381 -0.40534 test 0.01831 -0.07188 -0.57395 0.0434 0.23275 0.13381 -0.40534 Force Force Force Force Force Force Force benchmark -0.13204 0.23499 0.75196 0.70801 0.1717 -0.68089 -0.24385 test -0.13204 0.23499 0.75196 0.70801 0.1717 -0.68089 -0.24386 Force Force Force Force Force Force Force benchmark 0.70915 -0.22274 0.2063 -0.65547 0.29548 -0.80956 -0.01731 test 0.70915 -0.22274 0.2063 -0.65547 0.29548 -0.80956 -0.01731 Force Force Force Force Force Force Force benchmark 0.59735 0.10432 0.00206 -0.08598 -0.11588 -0.49668 -0.06913 test 0.59735 0.10432 0.00206 -0.08598 -0.11588 -0.49668 -0.06914 Force Force Force Force Force Force Force benchmark 0.2827 0.05156 -0.58605 -0.09444 0.30555 0.73726 0.66225 test 0.2827 0.05156 -0.58605 -0.09444 0.30555 0.73726 0.66225 Force Force Force Force Force Force Force benchmark 0.08037 -0.52362 -0.36042 0.69958 -0.00252 0.26685 -0.69247 test 0.08037 -0.52362 -0.36042 0.69958 -0.00252 0.26685 -0.69247 Force Force Force Force Force Force Force benchmark 0.39256 -0.66994 0.03354 0.50775 0.02935 -0.00108 -0.18309 test 0.39256 -0.66994 0.03354 0.50775 0.02935 -0.00108 -0.18309 Force Force Force Force Force Force Force benchmark -0.16082 -0.39555 -0.18164 0.32718 -0.02994 -0.74671 -0.04858 test -0.16082 -0.39555 -0.18164 0.32718 -0.02994 -0.74671 -0.04858 Force Force Force Force Force Force Force benchmark 0.37212 0.69837 0.59932 -0.01458 -0.35299 -0.46411 0.67104 test 0.37212 0.69837 0.59932 -0.01458 -0.35299 -0.46411 0.67104 Force Force Force Force Force Force Force benchmark 0.21731 0.32073 -0.71208 0.48522 -0.51632 0.0836 0.40169 test 0.21731 0.32073 -0.71208 0.48522 -0.51632 0.0836 0.40169 Force Force Force Force Force Force Force benchmark -0.04759 -0.00302 -0.27955 -0.2099 -0.29296 -0.28548 0.36646 test -0.04759 -0.00302 -0.27955 -0.2099 -0.29296 -0.28548 0.36646 Force Force Force Force Force Force Force benchmark -0.10412 -0.88458 0.00336 0.43323 0.64368 0.51918 -0.10145 test -0.10412 -0.88458 0.00336 0.43324 0.64368 0.51918 -0.10144 Force Force Force Force Force Force Force benchmark -0.17486 -0.53743 0.61885 0.4269 0.36185 -0.71308 0.5668 test -0.17486 -0.53744 0.61885 0.4269 0.36185 -0.71308 0.5668 Force Force Force Force Force Force Force benchmark -0.34872 0.12593 0.27983 -0.13067 -0.00672 -0.37047 -0.26333 test -0.34872 0.12593 0.27983 -0.13067 -0.00672 -0.37047 -0.26333 Force Force Force Force Force Force Force benchmark -0.18786 -0.37843 0.39577 -0.16891 -0.99344 0.00336 0.43323 test -0.18786 -0.37843 0.39577 -0.1689 -0.99344 0.00336 0.43324 Force Force Force Force Force Force Force benchmark 0.64368 0.51918 -0.10145 -0.17486 -0.53743 0.61885 0.4269 test 0.64368 0.51918 -0.10144 -0.17486 -0.53744 0.61885 0.4269 Force Force Force Force Force Force Force benchmark 0.36185 -0.71308 0.5668 -0.34872 0.12593 0.27983 -0.13067 test 0.36185 -0.71308 0.5668 -0.34872 0.12593 0.27983 -0.13067 Force Force Force Force Force Force Force benchmark -0.00672 -0.37047 -0.26333 -0.18786 -0.37843 0.39577 -0.16891 test -0.00672 -0.37047 -0.26333 -0.18786 -0.37843 0.39577 -0.1689 Force FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -0.99344 -855.46457838 -855.46354152 -855.46789802 -855.47742094 test -0.99344 -855.46457838 -855.46354153 -855.46789803 -855.47742095 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -855.49119181 -855.50770134 -855.52509146 -855.5414839 -855.55547406 test -855.49119181 -855.50770134 -855.52509145 -855.54148388 -855.55547403 FreeEnergy FreeEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -855.56612253 -855.57285456 -854.776739 -854.778319 -854.781417 test -855.56612251 -855.57285455 -854.776739 -854.778319 -854.781417 HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -854.785939 -854.791729 -854.798585 -854.806258 -854.814431 test -854.785939 -854.791729 -854.798585 -854.806258 -854.814431 HamiltEnergy HamiltEnergy HamiltEnergy Identity_Diff Ion Ion Ion Ion benchmark -854.822933 -854.831543 -854.839745 0.0 1.0 2.0 3.0 4.0 test -854.822933 -854.831543 -854.839745 0.0 1.0 2.0 3.0 4.0 Ion Ion Ion Ion KineticEnergy KineticEnergy KineticEnergy benchmark 5.0 6.0 7.0 8.0 0.687839 0.685222 0.686481 test 5.0 6.0 7.0 8.0 0.687839 0.685222 0.686481 KineticEnergy KineticEnergy KineticEnergy KineticEnergy KineticEnergy benchmark 0.691482 0.699463 0.709117 0.718834 0.727053 test 0.691482 0.699463 0.709116 0.718833 0.727053 KineticEnergy KineticEnergy KineticEnergy PS_Energy PotentialEnergy benchmark 0.732541 0.734579 0.733109 -101.0726 -855.464578 test 0.732541 0.734579 0.733109 -101.0726 -855.464578 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.463542 -855.467898 -855.477421 -855.491192 test -855.463542 -855.467898 -855.477421 -855.491192 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.507701 -855.525091 -855.541484 -855.555474 test -855.507701 -855.525091 -855.541484 -855.555474 PotentialEnergy PotentialEnergy Pseudo Species Species Species Species benchmark -855.566123 -855.572855 Si Si Si Si Si test -855.566123 -855.572855 Si Si Si Si Si Species Species Species Species Temperature Temperature Temperature benchmark Si Si Si Si 665.170048 662.639724 663.856959 test Si Si Si Si 665.170048 662.639722 663.856954 Temperature Temperature Temperature Temperature Temperature benchmark 668.693066 676.411023 685.746363 695.143128 703.091954 test 668.693054 676.411004 685.746337 695.143094 703.091914 Temperature Temperature Temperature Total Total Total Total Total benchmark 708.398646 710.369818 708.948387 4.0 4.0 4.0 4.0 3.99 test 708.398602 710.369773 708.948347 4.0 4.0 4.0 4.0 3.99 Total Total Total TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark 4.0 4.0 4.0 -854.776739 -854.778319 -854.781417 -854.785939 test 4.0 4.0 4.0 -854.776739 -854.778319 -854.781417 -854.785939 TotalEnergy TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark -854.791729 -854.798585 -854.806258 -854.814431 -854.822933 test -854.791729 -854.798585 -854.806258 -854.814431 -854.822933 TotalEnergy TotalEnergy d d d d d d d d f f f benchmark -854.831543 -854.839745 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test -854.831543 -854.839745 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 f f f f f p p p p p p p p s s benchmark 0.0 0.0 0.0 0.0 0.0 2.64 2.63 2.65 2.64 2.64 2.62 2.65 2.65 1.36 1.36 test 0.0 0.0 0.0 0.0 0.0 2.64 2.63 2.65 2.64 2.64 2.62 2.65 2.65 1.36 1.36 s s s s s s benchmark 1.35 1.36 1.36 1.37 1.35 1.36 test 1.35 1.36 1.36 1.37 1.35 1.36 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si8-md-NVE-extrap2.param .param) 2> test.err.141216.inp=Si8-md-NVE-extrap2.param >&2 && mv $(basename Si8-md-NVE-extrap2.param .param).castep test.out.141216.inp=Si8-md-NVE-extrap2.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-md-NVE-extrap2.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-md-NVE-extrap2.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD. Passed. Charge Charge Charge Charge Charge Charge Charge Charge Energy benchmark -0.0 0.0 -0.0 0.0 0.0 0.0 -0.0 -0.0 -855.46111436 test -0.0 0.0 -0.0 0.0 0.0 0.0 -0.0 -0.0 -855.46111436 Energy Energy Energy Energy Energy benchmark -855.4600958 -855.4646088 -855.47441085 -855.48853764 -855.50541862 test -855.46009581 -855.4646088 -855.47441094 -855.48853749 -855.50541849 Energy Energy Energy Energy Energy benchmark -855.52313368 -855.53975348 -855.55383115 -855.56444347 -855.5710234 test -855.52313338 -855.53975304 -855.55382997 -855.56444094 -855.57101865 Force Force Force Force Force Force Force benchmark -0.24424 -0.33045 0.32248 0.3792 0.32246 -0.98588 0.31346 test -0.24425 -0.33045 0.32248 0.37919 0.32244 -0.9859 0.31347 Force Force Force Force Force Force Force benchmark 0.33994 -1.16078 -0.26764 -0.23554 -0.24212 -0.84913 -0.08911 test 0.33995 -1.16077 -0.26764 -0.23553 -0.24211 -0.84913 -0.08912 Force Force Force Force Force Force Force benchmark 0.55066 0.58406 0.05749 0.5059 0.15433 -0.58676 0.5394 test 0.55065 0.58406 0.0575 0.5059 0.15432 -0.58676 0.53942 Force Force Force Force Force Force Force benchmark -0.07004 0.52196 0.47033 -0.24252 -0.25647 0.41878 0.49293 test -0.07003 0.52197 0.47034 -0.24252 -0.25647 0.41878 0.49293 Force Force Force Force Force Force Force benchmark 0.35714 -1.04125 0.28287 0.43199 -1.12614 -0.21017 -0.30755 test 0.35714 -1.04124 0.28287 0.43199 -1.12614 -0.21017 -0.30755 Force Force Force Force Force Force Force benchmark -0.20273 -0.93636 -0.11591 0.63006 0.52217 0.04838 0.45663 test -0.20273 -0.93636 -0.11591 0.63006 0.52217 0.04838 0.45663 Force Force Force Force Force Force Force benchmark 0.11035 -0.64048 0.49338 -0.01928 0.4829 0.37128 -0.23655 test 0.11035 -0.64047 0.49338 -0.01928 0.4829 0.37128 -0.23655 Force Force Force Force Force Force Force benchmark -0.17613 0.5088 0.58788 0.37653 -1.06634 0.23511 0.51183 test -0.17612 0.5088 0.58789 0.37653 -1.06634 0.23511 0.51185 Force Force Force Force Force Force Force benchmark -1.05444 -0.14644 -0.37474 -0.14771 -0.99735 -0.13235 0.68757 test -1.05444 -0.14643 -0.37475 -0.14771 -0.99735 -0.13234 0.68757 Force Force Force Force Force Force Force benchmark 0.45545 0.03812 0.39092 0.0711 -0.67382 0.42928 0.03079 test 0.45544 0.03811 0.39092 0.0711 -0.67382 0.42928 0.03078 Force Force Force Force Force Force Force benchmark 0.43056 0.25192 -0.22601 -0.09171 0.58879 0.66012 0.37636 test 0.43055 0.25192 -0.22602 -0.0917 0.5888 0.66009 0.37634 Force Force Force Force Force Force Force benchmark -1.05694 0.1684 0.57854 -0.94571 -0.07785 -0.43838 -0.07782 test -1.05693 0.16843 0.57854 -0.94569 -0.07782 -0.4384 -0.07781 Force Force Force Force Force Force Force benchmark -1.02692 -0.13528 0.72017 0.38598 0.02781 0.31089 0.03565 test -1.02692 -0.13527 0.72013 0.38597 0.02783 0.3109 0.03566 Force Force Force Force Force Force Force benchmark -0.68403 0.34933 0.08063 0.3667 0.11128 -0.21089 -0.00637 test -0.68403 0.34929 0.08061 0.36669 0.11131 -0.2109 -0.00639 Force Force Force Force Force Force Force benchmark 0.65595 0.708 0.3549 -1.01178 0.08385 0.63211 -0.80321 test 0.65596 0.70799 0.35493 -1.0118 0.08392 0.63213 -0.80324 Force Force Force Force Force Force Force benchmark -0.0063 -0.4992 0.00438 -1.02294 -0.12384 0.72708 0.31561 test -0.00628 -0.49912 0.00436 -1.02294 -0.12387 0.72709 0.31558 Force Force Force Force Force Force Force benchmark 0.01852 0.21982 0.00176 -0.67035 0.25621 0.13091 0.29423 test 0.01849 0.2198 0.00175 -0.67038 0.25622 0.13088 0.29421 Force Force Force Force Force Force Force benchmark -0.04844 -0.19059 0.0777 0.7074 0.73124 0.31208 -0.9315 test -0.04839 -0.19063 0.07767 0.70741 0.73125 0.31211 -0.93147 Force Force Force Force Force Force Force benchmark -0.0163 0.6723 -0.6309 0.0664 -0.55686 0.09628 -0.98439 test -0.01626 0.67229 -0.63092 0.06634 -0.55688 0.09629 -0.98436 Force Force Force Force Force Force Force benchmark -0.09867 0.70808 0.24516 0.01094 0.12103 -0.03339 -0.63307 test -0.09863 0.70812 0.24516 0.01091 0.12095 -0.03336 -0.63307 Force Force Force Force Force Force Force benchmark 0.15288 0.18187 0.21559 -0.22326 -0.16445 0.15873 0.74042 test 0.15292 0.18186 0.21561 -0.22329 -0.16448 0.1587 0.74036 Force Force Force Force Force Force Force benchmark 0.73071 0.2498 -0.81926 -0.12772 0.69837 -0.43448 0.13809 test 0.73071 0.24978 -0.81932 -0.1277 0.69835 -0.43459 0.13805 Force Force Force Force Force Force Force benchmark -0.61002 0.19488 -0.91218 -0.06187 0.66406 0.17472 0.00543 test -0.61 0.19476 -0.91221 -0.06184 0.66412 0.17478 0.00543 Force Force Force Force Force Force Force benchmark 0.01773 -0.07218 -0.57415 0.04284 0.23301 0.1337 -0.40618 test 0.01777 -0.07214 -0.57417 0.04295 0.23299 0.13373 -0.40606 Force Force Force Force Force Force Force benchmark -0.13172 0.23568 0.75206 0.70786 0.17159 -0.68057 -0.2442 test -0.13175 0.23556 0.75212 0.70785 0.17159 -0.68055 -0.24413 Force Force Force Force Force Force Force benchmark 0.70894 -0.22145 0.20657 -0.65577 0.29616 -0.80908 -0.01706 test 0.70897 -0.22168 0.20649 -0.65572 0.29601 -0.80914 -0.01706 Force Force Force Force Force Force Force benchmark 0.59675 0.10379 0.0019 -0.08665 -0.11611 -0.49677 -0.06959 test 0.59677 0.10391 0.00195 -0.08649 -0.11612 -0.49687 -0.0695 Force Force Force Force Force Force Force benchmark 0.28291 0.05149 -0.58671 -0.09438 0.30554 0.73703 0.6621 test 0.2829 0.05158 -0.58668 -0.09437 0.30554 0.73709 0.66209 Force Force Force Force Force Force Force benchmark 0.08025 -0.52364 -0.36045 0.69948 -0.00251 0.26678 -0.69233 test 0.08028 -0.52364 -0.36044 0.6995 -0.00256 0.26679 -0.69236 Force Force Force Force Force Force Force benchmark 0.39263 -0.66969 0.03364 0.50776 0.02937 -0.00113 -0.18313 test 0.39262 -0.66972 0.03363 0.50775 0.02938 -0.00114 -0.1831 Force Force Force Force Force Force Force benchmark -0.16077 -0.39551 -0.18154 0.32705 -0.02994 -0.7466 -0.04853 test -0.16076 -0.3955 -0.18156 0.32702 -0.02995 -0.74661 -0.04853 Force Force Force Force Force Force Force benchmark 0.37203 0.6981 0.59911 -0.01469 -0.35312 -0.46405 0.67085 test 0.37203 0.69812 0.59912 -0.01468 -0.35311 -0.46406 0.67089 Force Force Force Force Force Force Force benchmark 0.2171 0.32057 -0.71189 0.48518 -0.51604 0.08369 0.40175 test 0.2171 0.32057 -0.71189 0.48519 -0.51609 0.08367 0.40174 Force Force Force Force Force Force Force benchmark -0.04747 -0.00304 -0.27949 -0.20983 -0.29295 -0.28521 0.36625 test -0.04747 -0.00306 -0.27949 -0.2098 -0.29293 -0.28525 0.36625 Force Force Force Force Force Force Force benchmark -0.104 -0.88431 0.00343 0.43309 0.64323 0.51895 -0.10157 test -0.10403 -0.88431 0.00343 0.43311 0.64322 0.51895 -0.10162 Force Force Force Force Force Force Force benchmark -0.17503 -0.53733 0.61866 0.42657 0.36164 -0.71284 0.56667 test -0.17498 -0.53736 0.61864 0.42668 0.36164 -0.71285 0.5667 Force Force Force Force Force Force Force benchmark -0.34848 0.12603 0.27997 -0.13052 -0.00674 -0.37036 -0.26318 test -0.34844 0.12605 0.27992 -0.13054 -0.00673 -0.37039 -0.26318 Force Force Force Force Force Force Force benchmark -0.18788 -0.37798 0.39549 -0.16876 -0.99306 0.00343 0.43309 test -0.1878 -0.37805 0.3955 -0.1688 -0.9931 0.00343 0.43311 Force Force Force Force Force Force Force benchmark 0.64323 0.51895 -0.10157 -0.17503 -0.53733 0.61866 0.42657 test 0.64322 0.51895 -0.10162 -0.17498 -0.53736 0.61864 0.42668 Force Force Force Force Force Force Force benchmark 0.36164 -0.71284 0.56667 -0.34848 0.12603 0.27997 -0.13052 test 0.36164 -0.71285 0.5667 -0.34844 0.12605 0.27992 -0.13054 Force Force Force Force Force Force Force benchmark -0.00674 -0.37036 -0.26318 -0.18788 -0.37798 0.39549 -0.16876 test -0.00673 -0.37039 -0.26318 -0.1878 -0.37805 0.3955 -0.1688 Force FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -0.99306 -855.46457838 -855.46354152 -855.46789801 -855.4774228 test -0.9931 -855.46457838 -855.46354153 -855.46789802 -855.47742283 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -855.49119605 -855.50770839 -855.525104 -855.54150717 -855.55551506 test -855.49119598 -855.50770828 -855.52510381 -855.54150676 -855.55551388 FreeEnergy FreeEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -855.56618878 -855.57295104 -854.776739 -854.778319 -854.781417 test -855.56618625 -855.57294645 -854.776739 -854.778319 -854.781417 HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -854.785945 -854.79176 -854.798655 -854.806373 -854.814596 test -854.785945 -854.791759 -854.798654 -854.806369 -854.814587 HamiltEnergy HamiltEnergy HamiltEnergy Identity_Diff Ion Ion Ion Ion benchmark -854.823133 -854.831755 -854.839969 0.0 1.0 2.0 3.0 4.0 test -854.823118 -854.831739 -854.839953 0.0 1.0 2.0 3.0 4.0 Ion Ion Ion Ion KineticEnergy KineticEnergy KineticEnergy benchmark 5.0 6.0 7.0 8.0 0.687839 0.685222 0.686481 test 5.0 6.0 7.0 8.0 0.687839 0.685222 0.686481 KineticEnergy KineticEnergy KineticEnergy KineticEnergy KineticEnergy benchmark 0.691478 0.699436 0.709053 0.718731 0.726911 test 0.691478 0.699437 0.709054 0.718735 0.72692 KineticEnergy KineticEnergy KineticEnergy PS_Energy PotentialEnergy benchmark 0.732382 0.734433 0.732982 -101.0726 -855.464578 test 0.732396 0.734447 0.732993 -101.0726 -855.464578 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.463542 -855.467898 -855.477423 -855.491196 test -855.463542 -855.467898 -855.477423 -855.491196 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.507708 -855.525104 -855.541507 -855.555515 test -855.507708 -855.525104 -855.541507 -855.555514 PotentialEnergy PotentialEnergy Pseudo Species Species Species Species benchmark -855.566189 -855.572951 Si Si Si Si Si test -855.566186 -855.572946 Si Si Si Si Si Species Species Species Species Temperature Temperature Temperature benchmark Si Si Si Si 665.170048 662.639724 663.856711 test Si Si Si Si 665.170048 662.639722 663.856601 Temperature Temperature Temperature Temperature Temperature benchmark 668.689297 676.385293 685.684886 695.044309 702.954137 test 668.68907 676.38572 685.686208 695.04796 702.963301 Temperature Temperature Temperature Total Total Total Total Total benchmark 708.245506 710.228803 708.824997 4.0 4.0 4.0 4.0 4.0 test 708.258376 710.241897 708.835976 4.0 4.0 4.0 4.0 4.0 Total Total Total TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark 4.0 4.0 4.0 -854.776739 -854.778319 -854.781417 -854.785945 test 4.0 4.0 4.0 -854.776739 -854.778319 -854.781417 -854.785945 TotalEnergy TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark -854.79176 -854.798655 -854.806373 -854.814596 -854.823133 test -854.791759 -854.798654 -854.806369 -854.814587 -854.823118 TotalEnergy TotalEnergy d d d d d d d d f f f benchmark -854.831755 -854.839969 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test -854.831739 -854.839953 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 f f f f f p p p p p p p p s s benchmark 0.0 0.0 0.0 0.0 0.0 2.64 2.63 2.65 2.64 2.64 2.62 2.65 2.65 1.36 1.36 test 0.0 0.0 0.0 0.0 0.0 2.64 2.64 2.65 2.63 2.64 2.62 2.65 2.65 1.36 1.36 s s s s s s benchmark 1.35 1.36 1.36 1.37 1.35 1.36 test 1.35 1.36 1.36 1.37 1.35 1.36 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si8-md-Berensen.param .param) 2> test.err.141216.inp=Si8-md-Berensen.param >&2 && mv $(basename Si8-md-Berensen.param .param).castep test.out.141216.inp=Si8-md-Berensen.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-md-Berensen.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-md-Berensen.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD. Passed. Charge Charge Charge Charge Charge Charge Charge Charge Energy benchmark -0.0 0.0 -0.01 0.01 0.01 0.0 -0.0 -0.01 -855.46111436 test -0.0 0.0 -0.01 0.01 0.01 0.0 -0.0 -0.01 -855.46111436 Energy Energy Energy Energy Energy benchmark -855.4600958 -855.46428199 -855.47321374 -855.48553066 -855.49909455 test -855.46009581 -855.464282 -855.47321378 -855.48553074 -855.49909472 Energy Energy Energy Energy Energy benchmark -855.51139897 -855.52040415 -855.52432518 -855.52230548 -855.51472371 test -855.5113992 -855.5204044 -855.52432547 -855.52230579 -855.51472404 Force Force Force Force Force Force Force benchmark -0.24424 -0.33045 0.32248 0.3792 0.32246 -0.98588 0.31346 test -0.24425 -0.33045 0.32248 0.37919 0.32244 -0.9859 0.31347 Force Force Force Force Force Force Force benchmark 0.33994 -1.16078 -0.26764 -0.23554 -0.24212 -0.84913 -0.08911 test 0.33995 -1.16077 -0.26764 -0.23553 -0.24211 -0.84913 -0.08912 Force Force Force Force Force Force Force benchmark 0.55066 0.58406 0.05749 0.5059 0.15433 -0.58676 0.5394 test 0.55065 0.58406 0.0575 0.5059 0.15432 -0.58676 0.53942 Force Force Force Force Force Force Force benchmark -0.07004 0.52196 0.47033 -0.24252 -0.25647 0.41878 0.49293 test -0.07003 0.52197 0.47034 -0.24252 -0.25647 0.41878 0.49293 Force Force Force Force Force Force Force benchmark 0.35714 -1.04125 0.28287 0.43199 -1.12614 -0.21017 -0.30755 test 0.35714 -1.04124 0.28287 0.43199 -1.12614 -0.21017 -0.30755 Force Force Force Force Force Force Force benchmark -0.20273 -0.93636 -0.11591 0.63006 0.52217 0.04838 0.45663 test -0.20273 -0.93636 -0.11591 0.63006 0.52217 0.04838 0.45663 Force Force Force Force Force Force Force benchmark 0.11035 -0.64048 0.49338 -0.01928 0.4829 0.37128 -0.23647 test 0.11035 -0.64047 0.49338 -0.01928 0.4829 0.37128 -0.23647 Force Force Force Force Force Force Force benchmark -0.17006 0.51637 0.59678 0.37927 -1.07066 0.23194 0.51942 test -0.17006 0.51637 0.59678 0.37927 -1.07067 0.23194 0.51943 Force Force Force Force Force Force Force benchmark -1.05058 -0.14157 -0.38062 -0.1439 -1.00425 -0.13434 0.69368 test -1.05058 -0.14156 -0.38063 -0.1439 -1.00424 -0.13433 0.69369 Force Force Force Force Force Force Force benchmark 0.45083 0.03739 0.38678 0.06766 -0.67804 0.4254 0.03508 test 0.45082 0.03738 0.38678 0.06766 -0.67804 0.4254 0.03507 Force Force Force Force Force Force Force benchmark 0.42699 0.24291 -0.22574 -0.07442 0.60951 0.684 0.38306 test 0.42699 0.24292 -0.22575 -0.07443 0.60952 0.684 0.38306 Force Force Force Force Force Force Force benchmark -1.0674 0.15742 0.6001 -0.93187 -0.06352 -0.45558 -0.0656 test -1.06739 0.15742 0.60011 -0.93188 -0.06352 -0.45559 -0.0656 Force Force Force Force Force Force Force benchmark -1.04496 -0.13994 0.73617 0.37362 0.02582 0.29866 0.02584 test -1.04497 -0.13994 0.73617 0.37362 0.02582 0.29865 0.02585 Force Force Force Force Force Force Force benchmark -0.69492 0.33765 0.09334 0.35589 0.08288 -0.20999 0.02661 test -0.69492 0.33765 0.09335 0.35588 0.08287 -0.20999 0.02662 Force Force Force Force Force Force Force benchmark 0.69347 0.75061 0.36478 -1.02708 0.05823 0.67319 -0.77099 test 0.69349 0.7506 0.36477 -1.02709 0.05822 0.6732 -0.771 Force Force Force Force Force Force Force benchmark 0.02206 -0.53357 0.03045 -1.05318 -0.13023 0.75429 0.29353 test 0.02207 -0.53357 0.03047 -1.05318 -0.13022 0.75429 0.29353 Force Force Force Force Force Force Force benchmark 0.015 0.19599 -0.01781 -0.68816 0.23266 0.15655 0.27239 test 0.015 0.19598 -0.01781 -0.68818 0.23264 0.15655 0.27239 Force Force Force Force Force Force Force benchmark -0.10878 -0.18814 0.12973 0.76337 0.7942 0.3225 -0.94819 test -0.10877 -0.18816 0.12972 0.76337 0.7942 0.32249 -0.94819 Force Force Force Force Force Force Force benchmark -0.06423 0.73754 -0.5715 0.11293 -0.61454 0.14166 -1.02523 test -0.06424 0.73753 -0.57151 0.11291 -0.61452 0.14164 -1.02523 Force Force Force Force Force Force Force benchmark -0.10457 0.7458 0.21247 0.00592 0.0831 -0.06705 -0.6565 test -0.10459 0.7458 0.21248 0.00593 0.08311 -0.06705 -0.6565 Force Force Force Force Force Force Force benchmark 0.1134 0.22505 0.17992 -0.32765 -0.15975 0.23123 0.81301 test 0.11341 0.22508 0.17992 -0.32763 -0.15974 0.23124 0.81302 Force Force Force Force Force Force Force benchmark 0.81318 0.255 -0.83274 -0.20683 0.79006 -0.34052 0.2047 test 0.81318 0.255 -0.83273 -0.20682 0.79008 -0.34052 0.20471 Force Force Force Force Force Force Force benchmark -0.69788 0.26307 -0.95207 -0.06549 0.70898 0.12989 -0.00153 test -0.69789 0.26307 -0.95207 -0.06549 0.70897 0.12989 -0.00153 Force Force Force Force Force Force Force benchmark -0.03075 -0.12624 -0.59229 -0.01728 0.29711 0.0809 -0.56377 test -0.03075 -0.12623 -0.59229 -0.01729 0.2971 0.08089 -0.56377 Force Force Force Force Force Force Force benchmark -0.12428 0.32905 0.83712 0.80656 0.16752 -0.68207 -0.35932 test -0.12427 0.32905 0.83711 0.80656 0.16752 -0.68205 -0.35931 Force Force Force Force Force Force Force benchmark 0.82716 -0.08944 0.29452 -0.77722 0.38871 -0.84559 -0.01012 test 0.82716 -0.08945 0.29454 -0.77722 0.38871 -0.84559 -0.01012 Force Force Force Force Force Force Force benchmark 0.64209 0.04438 -0.00841 -0.15115 -0.18685 -0.50849 -0.15649 test 0.64209 0.04437 -0.00842 -0.15115 -0.18686 -0.50848 -0.15649 Force Force Force Force Force Force Force benchmark 0.37058 -0.01949 -0.78876 -0.07831 0.42426 0.83862 0.77693 test 0.37057 -0.0195 -0.78877 -0.07831 0.42426 0.83862 0.77692 Force Force Force Force Force Force Force benchmark 0.06974 -0.514 -0.50211 0.84468 0.17524 0.38117 -0.84498 test 0.06974 -0.51399 -0.50211 0.84465 0.17526 0.38118 -0.84498 Force Force Force Force Force Force Force benchmark 0.51465 -0.71012 0.04856 0.54985 -0.04942 -0.01521 -0.27088 test 0.51465 -0.71011 0.04856 0.54985 -0.04941 -0.0152 -0.27089 Force Force Force Force Force Force Force benchmark -0.26121 -0.40908 -0.29416 0.44306 -0.11798 -0.99931 -0.02254 test -0.26121 -0.40908 -0.29418 0.44305 -0.11795 -0.99932 -0.02253 Force Force Force Force Force Force Force benchmark 0.51506 0.80678 0.72264 -0.03893 -0.32621 -0.63176 0.83361 test 0.51503 0.80679 0.72264 -0.03892 -0.3262 -0.63175 0.83362 Force Force Force Force Force Force Force benchmark 0.43764 0.46157 -0.89296 0.63311 -0.54862 0.10593 0.43225 test 0.43764 0.46157 -0.89295 0.63312 -0.54863 0.10593 0.43225 Force Force Force Force Force Force Force benchmark -0.15425 -0.01566 -0.38936 -0.33918 -0.29593 -0.41995 0.51213 test -0.15426 -0.01568 -0.38936 -0.33918 -0.29591 -0.41997 0.51212 Force Force Force Force Force Force Force benchmark -0.21113 -1.17427 0.04638 0.59909 0.73649 0.64692 -0.15512 test -0.21113 -1.17427 0.04639 0.59911 0.73649 0.64693 -0.15512 Force Force Force Force Force Force Force benchmark -0.13593 -0.73524 0.79573 0.69005 0.52582 -0.90253 0.7394 test -0.13593 -0.73523 0.79573 0.69003 0.52582 -0.90253 0.73939 Force Force Force Force Force Force Force benchmark -0.36964 0.15426 0.3038 -0.26463 -0.02206 -0.50221 -0.4131 test -0.36967 0.15426 0.3038 -0.26461 -0.02205 -0.50218 -0.4131 Force Force Force Force Force Force Force benchmark -0.17653 -0.5318 0.56349 -0.29285 -1.29981 0.04638 0.59909 test -0.17652 -0.5318 0.56347 -0.29288 -1.2998 0.04639 0.59911 Force Force Force Force Force Force Force benchmark 0.73649 0.64692 -0.15512 -0.13593 -0.73524 0.79573 0.69005 test 0.73649 0.64693 -0.15512 -0.13593 -0.73523 0.79573 0.69003 Force Force Force Force Force Force Force benchmark 0.52582 -0.90253 0.7394 -0.36964 0.15426 0.3038 -0.26463 test 0.52582 -0.90253 0.73939 -0.36967 0.15426 0.3038 -0.26461 Force Force Force Force Force Force Force benchmark -0.02206 -0.50221 -0.4131 -0.17653 -0.5318 0.56349 -0.29285 test -0.02205 -0.50218 -0.4131 -0.17652 -0.5318 0.56347 -0.29288 Force FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -1.29981 -855.46457838 -855.46354152 -855.46757046 -855.47622098 test -1.2998 -855.46457838 -855.46354153 -855.46757047 -855.47622102 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -855.48818002 -855.50138032 -855.51339992 -855.52226878 -855.52622905 test -855.48818009 -855.50138048 -855.51340013 -855.52226903 -855.52622933 FreeEnergy FreeEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -855.52443485 -855.51725569 -854.776739 -854.663815 -854.563803 test -855.52443515 -855.51725602 -854.776739 -854.663815 -854.563803 HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -854.476096 -854.399845 -854.333871 -854.276694 -854.226819 test -854.476096 -854.399845 -854.333871 -854.276694 -854.226819 HamiltEnergy HamiltEnergy HamiltEnergy Identity_Diff Ion Ion Ion Ion benchmark -854.182222 -854.140969 -854.10155 0.0 1.0 2.0 3.0 4.0 test -854.182223 -854.14097 -854.10155 0.0 1.0 2.0 3.0 4.0 Ion Ion Ion Ion KineticEnergy KineticEnergy KineticEnergy benchmark 5.0 6.0 7.0 8.0 0.687839 0.799727 0.903767 test 5.0 6.0 7.0 8.0 0.687839 0.799727 0.903767 KineticEnergy KineticEnergy KineticEnergy KineticEnergy KineticEnergy benchmark 1.000125 1.088335 1.167509 1.236706 1.29545 test 1.000125 1.088335 1.167509 1.236706 1.29545 KineticEnergy KineticEnergy KineticEnergy PS_Energy PotentialEnergy benchmark 1.344007 1.383466 1.415706 -101.0726 -855.464578 test 1.344007 1.383466 1.415706 -101.0726 -855.464578 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.463542 -855.46757 -855.476221 -855.48818 test -855.463542 -855.46757 -855.476221 -855.48818 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.50138 -855.5134 -855.522269 -855.526229 test -855.50138 -855.5134 -855.522269 -855.526229 PotentialEnergy PotentialEnergy Pseudo Species Species Species Species benchmark -855.524435 -855.517256 Si Si Si Si Si test -855.524435 -855.517256 Si Si Si Si Si Species Species Species Species Temperature Temperature Temperature benchmark Si Si Si Si 665.170048 773.370221 873.981874 test Si Si Si Si 665.170048 773.370219 873.981808 Temperature Temperature Temperature Temperature Temperature benchmark 967.16441 1052.467525 1129.031806 1195.947777 1252.755776 test 967.164351 1052.46746 1129.032035 1195.948247 1252.755989 Temperature Temperature Temperature Total Total Total Total Total benchmark 1299.712685 1337.871208 1369.048734 4.0 4.0 4.01 3.99 3.99 test 1299.712584 1337.871082 1369.049092 4.0 4.0 4.01 3.99 3.99 Total Total Total TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark 4.0 4.0 4.01 -854.776739 -854.663815 -854.563803 -854.476096 test 4.0 4.0 4.01 -854.776739 -854.663815 -854.563803 -854.476096 TotalEnergy TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark -854.399845 -854.333871 -854.276694 -854.226819 -854.182222 test -854.399845 -854.333871 -854.276694 -854.226819 -854.182223 TotalEnergy TotalEnergy d d d d d d d d f f f benchmark -854.140969 -854.10155 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test -854.14097 -854.10155 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 f f f f f p p p p p p p p s s benchmark 0.0 0.0 0.0 0.0 0.0 2.64 2.63 2.66 2.63 2.63 2.62 2.65 2.65 1.37 1.36 test 0.0 0.0 0.0 0.0 0.0 2.64 2.63 2.66 2.64 2.63 2.62 2.65 2.65 1.37 1.36 s s s s s s benchmark 1.35 1.36 1.36 1.38 1.35 1.35 test 1.35 1.36 1.36 1.38 1.35 1.35 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si8-md-NPT.param .param) 2> test.err.141216.inp=Si8-md-NPT.param >&2 && mv $(basename Si8-md-NPT.param .param).castep test.out.141216.inp=Si8-md-NPT.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-md-NPT.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-md-NPT.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD. Passed. Charge Charge Charge Charge Charge Charge Charge Charge Energy benchmark -0.01 0.0 -0.0 0.0 0.01 -0.0 -0.0 -0.0 -855.25110395 test -0.01 0.0 -0.0 0.0 0.01 -0.0 -0.0 -0.0 -855.25110396 Energy Energy Energy Energy Energy benchmark -855.37198176 -855.46111473 -855.52166954 -855.54078729 -855.44523839 test -855.37198176 -855.46111473 -855.52166954 -855.54078738 -855.44524393 Energy Energy Energy Energy Energy benchmark -855.40998288 -855.50255664 -855.56546012 -855.54368375 -855.52439413 test -855.40998886 -855.5025581 -855.56545463 -855.54368105 -855.52439301 Energy Energy Enthalpy Enthalpy Enthalpy benchmark -855.51681617 -855.47847654 -854.785225 -854.906371 -854.61702 test -855.51681891 -855.47849154 -854.785225 -854.906371 -854.61702 Enthalpy Enthalpy Enthalpy Enthalpy Enthalpy benchmark -854.069726 -853.62837 -853.265893 -853.183121 -853.573727 test -854.069728 -853.628373 -853.265895 -853.183123 -853.57373 Enthalpy Enthalpy Enthalpy Force Force Force benchmark -854.271673 -854.644678 -854.563514 -0.24418 -0.33042 0.32253 test -854.271671 -854.644679 -854.563524 -0.24418 -0.33042 0.32253 Force Force Force Force Force Force Force benchmark 0.37922 0.32243 -0.98582 0.31348 0.33991 -1.16067 -0.26756 test 0.37922 0.32244 -0.98582 0.31348 0.33991 -1.16067 -0.26756 Force Force Force Force Force Force Force benchmark -0.23552 -0.24203 -0.84915 -0.08912 0.5506 0.584 0.0575 test -0.23552 -0.24202 -0.84915 -0.08912 0.5506 0.584 0.0575 Force Force Force Force Force Force Force benchmark 0.5058 0.1543 -0.58674 0.53935 -0.07011 0.52196 0.47025 test 0.50579 0.1543 -0.58674 0.53935 -0.07011 0.52196 0.47024 Force Force Force Force Force Force Force benchmark -0.22686 -0.24215 0.39575 0.46219 0.33804 -1.01194 0.26666 test -0.22686 -0.24215 0.39574 0.46218 0.33804 -1.01194 0.26666 Force Force Force Force Force Force Force benchmark 0.40922 -1.08748 -0.20117 -0.28277 -0.18724 -0.89699 -0.11068 test 0.40922 -1.08748 -0.20117 -0.28277 -0.18724 -0.89699 -0.11068 Force Force Force Force Force Force Force benchmark 0.6036 0.51126 0.04141 0.44316 0.10988 -0.61919 0.48163 test 0.6036 0.51126 0.04141 0.44316 0.10989 -0.61919 0.48163 Force Force Force Force Force Force Force benchmark -0.02497 0.46613 0.36253 -0.17916 -0.1273 0.44002 0.50622 test -0.02497 0.46612 0.36253 -0.17915 -0.12728 0.44001 0.50621 Force Force Force Force Force Force Force benchmark 0.31846 -0.97925 0.1981 0.44258 -0.93424 -0.11243 -0.30496 test 0.31845 -0.97924 0.19811 0.44259 -0.93425 -0.11243 -0.30495 Force Force Force Force Force Force Force benchmark -0.09727 -0.88348 -0.11328 0.60505 0.40728 0.01546 0.34693 test -0.09726 -0.88348 -0.11328 0.60504 0.40727 0.01546 0.34692 Force Force Force Force Force Force Force benchmark 0.06127 -0.61512 0.39589 0.00221 0.38416 0.22287 -0.13498 test 0.06126 -0.61513 0.3959 0.0022 0.38416 0.22288 -0.13498 Force Force Force Force Force Force Force benchmark -0.00117 0.49794 0.5445 0.29554 -0.9233 0.11156 0.48606 test -0.00117 0.49794 0.54449 0.29554 -0.9233 0.11156 0.48606 Force Force Force Force Force Force Force benchmark -0.74889 -0.02462 -0.33876 0.01367 -0.86145 -0.11029 0.58891 test -0.74889 -0.02462 -0.33875 0.01367 -0.86145 -0.1103 0.5889 Force Force Force Force Force Force Force benchmark 0.3089 -0.01306 0.23053 0.01522 -0.61346 0.2921 0.04088 test 0.30891 -0.01306 0.23053 0.01522 -0.61347 0.29209 0.04088 Force Force Force Force Force Force Force benchmark 0.29515 0.04905 -0.10972 0.10936 0.57663 0.60589 0.27644 test 0.29515 0.04906 -0.10972 0.10937 0.57664 0.60589 0.27643 Force Force Force Force Force Force Force benchmark -0.87701 0.0169 0.55277 -0.57489 0.059 -0.41719 0.12069 test -0.87699 0.0169 0.55278 -0.5749 0.059 -0.41719 0.12068 Force Force Force Force Force Force Force benchmark -0.86638 -0.09918 0.59307 0.22738 -0.02565 0.12016 -0.03587 test -0.86637 -0.09919 0.59307 0.22739 -0.02564 0.12015 -0.03587 Force Force Force Force Force Force Force benchmark -0.6186 0.1913 0.10278 0.22204 -0.14995 -0.10454 0.22346 test -0.61859 0.19131 0.1028 0.22203 -0.14996 -0.10451 0.22346 Force Force Force Force Force Force Force benchmark 0.69342 0.7069 0.26756 -0.8351 -0.10817 0.67255 -0.38811 test 0.69339 0.70691 0.26758 -0.8351 -0.10818 0.67255 -0.38811 Force Force Force Force Force Force Force benchmark 0.15556 -0.54838 0.23706 -0.90137 -0.08807 0.62423 0.15125 test 0.15555 -0.54839 0.23705 -0.90137 -0.08808 0.62426 0.15123 Force Force Force Force Force Force Force benchmark -0.03263 0.00688 -0.10204 -0.63019 0.06948 0.20241 0.1357 test -0.03265 0.00687 -0.10206 -0.63018 0.06949 0.20243 0.13571 Force Force Force Force Force Force Force benchmark -0.40785 -0.10867 0.33947 0.81904 0.82773 0.23407 -0.78369 test -0.40784 -0.10868 0.33947 0.81903 0.82771 0.23408 -0.78367 Force Force Force Force Force Force Force benchmark -0.2914 0.82255 -0.15963 0.27951 -0.73854 0.36614 -0.92051 test -0.29139 0.82253 -0.15962 0.27951 -0.73854 0.36614 -0.9205 Force Force Force Force Force Force Force benchmark -0.05862 0.67182 0.06458 -0.02777 -0.10477 -0.19352 -0.59887 test -0.05863 0.67181 0.06459 -0.02776 -0.10476 -0.19352 -0.59885 Force Force Force Force Force Force Force benchmark -0.0834 0.34227 0.0277 -0.72551 -0.10336 0.45659 0.9178 test -0.08339 0.34227 0.02771 -0.72555 -0.10333 0.4566 0.9178 Force Force Force Force Force Force Force benchmark 0.91217 0.17156 -0.67861 -0.50351 0.95849 0.11582 0.41084 test 0.91221 0.17156 -0.67862 -0.50356 0.9585 0.11583 0.41085 Force Force Force Force Force Force Force benchmark -0.91894 0.51598 -0.89029 -0.01089 0.67215 -0.03044 -0.02632 test -0.91895 0.516 -0.89031 -0.01089 0.67215 -0.03045 -0.02633 Force Force Force Force Force Force Force benchmark -0.23991 -0.28976 -0.53252 -0.26786 0.49436 -0.09797 -1.03537 test -0.23992 -0.28976 -0.53254 -0.26785 0.49436 -0.09795 -1.03539 Force Force Force Force Force Force Force benchmark -0.06336 0.55582 0.94726 0.92318 0.09486 -0.54251 -0.64862 test -0.06336 0.55582 0.94727 0.92318 0.09486 -0.54251 -0.64862 Force Force Force Force Force Force Force benchmark 1.0172 0.36627 0.51208 -1.01248 0.63836 -0.80739 0.03233 test 1.01721 0.36627 0.51209 -1.01248 0.63836 -0.8074 0.03233 Force Force Force Force Force Force Force benchmark 0.60802 -0.13224 -0.03291 -0.35796 -0.38056 -0.45332 -0.40695 test 0.60802 -0.13224 -0.03291 -0.35796 -0.38056 -0.45331 -0.40695 Force Force Force Force Force Force Force benchmark 0.59691 -0.20151 -1.25249 -0.01116 0.6264 0.89687 0.87349 test 0.59691 -0.20153 -1.25249 -0.01117 0.62639 0.89691 0.8735 Force Force Force Force Force Force Force benchmark 0.01548 -0.42063 -0.72043 0.99452 0.54678 0.56261 -1.02814 test 0.01549 -0.42062 -0.72043 0.99457 0.54678 0.5626 -1.02814 Force Force Force Force Force Force Force benchmark 0.71606 -0.69207 0.07272 0.50933 -0.21296 -0.04625 -0.434 test 0.71605 -0.69208 0.07273 0.50932 -0.21293 -0.04625 -0.43401 Force Force Force Force Force Force Force benchmark -0.43482 -0.3843 -0.47319 0.63534 -0.25044 -1.34122 0.03466 test -0.43482 -0.38433 -0.47319 0.63533 -0.25045 -1.34123 0.03463 Force Force Force Force Force Force Force benchmark 0.67738 0.81856 0.79851 -0.05369 -0.29767 -0.74809 0.93438 test 0.67737 0.81859 0.79852 -0.05369 -0.29767 -0.74809 0.93438 Force Force Force Force Force Force Force benchmark 0.68236 0.57755 -0.99801 0.76867 -0.5646 0.09841 0.4023 test 0.68236 0.57756 -0.99801 0.76865 -0.56462 0.09841 0.4023 Force Force Force Force Force Force Force benchmark -0.27362 -0.06339 -0.49523 -0.4685 -0.32726 -0.51078 0.64409 test -0.27361 -0.06338 -0.49524 -0.4685 -0.32725 -0.51079 0.64412 Force Force Force Force Force Force Force benchmark -0.26782 -1.3682 0.03466 0.67738 0.81856 0.79851 -0.05369 test -0.26784 -1.36822 0.03463 0.67737 0.81859 0.79852 -0.05369 Force Force Force Force Force Force Force benchmark -0.29767 -0.74809 0.93438 0.68236 0.57755 -0.99801 0.76867 test -0.29767 -0.74809 0.93438 0.68236 0.57756 -0.99801 0.76865 Force Force Force Force Force Force Force benchmark -0.5646 0.09841 0.4023 -0.27362 -0.06339 -0.49523 -0.4685 test -0.56462 0.09841 0.4023 -0.27361 -0.06338 -0.49524 -0.4685 Force Force Force Force Force FreeEnergy benchmark -0.32726 -0.51078 0.64409 -0.26782 -1.3682 -855.25429902 test -0.32725 -0.51079 0.64412 -0.26784 -1.36822 -855.25429902 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -855.37539396 -855.46457833 -855.52459154 -855.54281491 -855.44668152 test -855.37539396 -855.46457833 -855.52459155 -855.54281495 -855.44668708 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -855.41117363 -855.50373347 -855.56681459 -855.54542956 -855.52635381 test -855.41117963 -855.50373494 -855.56680912 -855.54542681 -855.52635267 FreeEnergy FreeEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -855.51870501 -855.48029383 -854.380211 -854.367307 -854.358399 test -855.5187077 -855.48030888 -854.380211 -854.367307 -854.358401 HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -854.356258 -854.192582 -854.220763 -854.239063 -854.261147 test -854.356262 -854.192585 -854.220768 -854.239069 -854.261154 HamiltEnergy HamiltEnergy HamiltEnergy Identity_Diff Ion Ion Ion Ion benchmark -854.252362 -854.254903 -854.269796 0.0 1.0 2.0 3.0 4.0 test -854.252369 -854.254911 -854.269808 0.0 1.0 2.0 3.0 4.0 Ion Ion Ion Ion KineticEnergy KineticEnergy KineticEnergy benchmark 5.0 6.0 7.0 8.0 0.687839 0.618935 0.921983 test 5.0 6.0 7.0 8.0 0.687839 0.618935 0.921983 KineticEnergy KineticEnergy KineticEnergy KineticEnergy KineticEnergy benchmark 1.380173 1.788056 2.228485 2.377854 1.970878 test 1.380174 1.788057 2.228484 2.37785 1.970877 KineticEnergy KineticEnergy KineticEnergy PS_Energy PotentialEnergy benchmark 1.252247 0.872496 0.919088 -101.0726 -855.473064 test 1.252249 0.872496 0.919086 -101.0726 -855.473064 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.525306 -855.539003 -855.449899 -855.416426 test -855.525306 -855.539003 -855.449902 -855.41643 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.494378 -855.560975 -855.544605 -855.52392 test -855.494378 -855.560974 -855.544607 -855.523921 PotentialEnergy PotentialEnergy Pressure Pressure Pressure benchmark -855.517174 -855.482603 4.317695 2.549076 -0.595873 test -855.517174 -855.48261 4.317694 2.549075 -0.595974 Pressure Pressure Pressure Pressure Pressure Pressure Pressure benchmark -2.762315 -3.126823 -1.645898 0.761473 2.389534 1.955131 0.250983 test -2.762221 -3.126765 -1.645739 0.76129 2.389323 1.955078 0.250913 Pressure Pseudo Species Species Species Species Species Species benchmark -1.275175 Si Si Si Si Si Si Si test -1.274921 Si Si Si Si Si Si Si Species Species Stress Stress Stress Stress Stress Stress benchmark Si Si 2.03989 1.43862 2.71911 -6.07047 4.82612 -7.54584 test Si Si 2.03989 1.43862 2.71911 -6.07047 4.82612 -7.54584 Stress Stress Stress Stress Stress Stress Stress benchmark 2.03989 1.43862 2.71911 -6.07047 4.82612 -7.54584 2.03989 test 2.03989 1.43862 2.71911 -6.07047 4.82612 -7.54584 2.03989 Stress Stress Stress Stress Stress Stress Stress benchmark 1.43862 2.71911 -6.07047 4.82612 -7.54584 2.03989 1.43862 test 1.43862 2.71911 -6.07047 4.82612 -7.54584 2.03989 1.43862 Stress Stress Stress Stress Stress Stress Stress benchmark 2.71911 -6.07047 4.82612 -7.54584 2.03989 1.43862 2.71911 test 2.71911 -6.07047 4.82612 -7.54584 2.03989 1.43862 2.71911 Stress Stress Stress Stress Stress Stress Stress benchmark -6.07047 4.82612 -7.54584 2.03989 1.43862 2.71911 -6.07047 test -6.07047 4.82612 -7.54584 2.03989 1.43862 2.71911 -6.07047 Stress Stress Stress Stress Stress Stress Stress benchmark 4.82612 -7.54584 2.03989 1.43862 2.71911 -6.07047 4.82612 test 4.82612 -7.54584 2.03989 1.43862 2.71911 -6.07047 4.82612 Stress Stress Stress Stress Stress Stress Stress benchmark -7.54584 2.03989 1.43862 2.71911 -6.07047 4.82612 -7.54584 test -7.54584 2.03989 1.43862 2.71911 -6.07047 4.82612 -7.54584 Stress Stress Stress Stress Stress Stress Stress benchmark 2.03989 1.43862 2.71911 -6.07047 4.82612 -7.54584 2.03989 test 2.03989 1.43862 2.71911 -6.07047 4.82612 -7.54584 2.03989 Stress Stress Stress Stress Stress Stress Stress benchmark 1.43862 2.71911 -6.07047 4.82612 -7.54584 2.03989 1.43862 test 1.43862 2.71911 -6.07047 4.82612 -7.54584 2.03989 1.43862 Stress Stress Stress Stress Stress Stress Stress benchmark 2.71911 -6.07047 4.82612 -7.54584 2.03989 1.43862 2.71911 test 2.71911 -6.07047 4.82612 -7.54584 2.03989 1.43862 2.71911 Stress Stress Stress Temperature Temperature Temperature benchmark -6.07047 4.82612 -7.54584 665.170048 598.536811 891.597315 test -6.07047 4.82612 -7.54584 665.170048 598.536805 891.597464 Temperature Temperature Temperature Temperature Temperature benchmark 1334.687019 1729.127581 2155.040994 2299.488095 1905.924265 test 1334.687987 1729.128536 2155.040075 2299.484317 1905.923594 Temperature Temperature Temperature Total Total Total Total Total benchmark 1210.977313 843.741338 888.798262 4.01 4.0 4.0 4.0 3.99 test 1210.979347 843.741074 888.795507 4.01 4.0 4.0 4.0 3.99 Total Total Total TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark 4.0 4.0 4.0 -854.785225 -854.906371 -854.61702 -854.069726 test 4.0 4.0 4.0 -854.785225 -854.906371 -854.61702 -854.069728 TotalEnergy TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark -853.62837 -853.265893 -853.183121 -853.573727 -854.271673 test -853.628373 -853.265895 -853.183123 -853.57373 -854.271671 TotalEnergy TotalEnergy d d d d d d d d dEtot/dlogE benchmark -854.644678 -854.563514 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -3.335215 test -854.644679 -854.563524 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -3.335215 f f f f f f f f p p p p p p p benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.61 2.6 2.63 2.6 2.6 2.59 2.62 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.61 2.6 2.63 2.6 2.6 2.59 2.62 p s s s s s s s s benchmark 2.62 1.4 1.39 1.38 1.39 1.39 1.41 1.38 1.38 test 2.62 1.4 1.39 1.38 1.39 1.39 1.41 1.38 1.38 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si8-md-NPH-ParrinelloRahman.param .param) 2> test.err.141216.inp=Si8-md-NPH-ParrinelloRahman.param >&2 && mv $(basename Si8-md-NPH-ParrinelloRahman.param .param).castep test.out.141216.inp=Si8-md-NPH-ParrinelloRahman.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-md-NPH-ParrinelloRahman.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-md-NPH-ParrinelloRahman.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD. Passed. Charge Charge Charge Charge Charge Charge Charge Charge Energy benchmark -0.01 0.01 -0.02 0.01 0.02 0.03 -0.02 -0.02 -855.25110408 test -0.01 0.01 -0.02 0.01 0.02 0.03 -0.02 -0.02 -855.25110408 Energy Energy Energy Energy Energy benchmark -855.37198172 -855.46111451 -855.40487598 -855.61943197 -855.34062048 test -855.37198172 -855.46111451 -855.40487598 -855.61943197 -855.34062047 Energy Energy Energy Energy Energy benchmark -855.10348152 -855.43473192 -856.71418119 -858.16547752 -857.9554644 test -855.1034815 -855.43473189 -856.71418117 -858.16547752 -857.95546437 Energy Energy Enthalpy Enthalpy Enthalpy benchmark -855.38979897 -853.63176738 -854.785225 -854.733909 -854.949354 test -855.38979887 -853.63176736 -854.785225 -854.733909 -854.949354 Enthalpy Enthalpy Enthalpy Enthalpy Enthalpy benchmark -854.665418 -854.384708 -854.589723 -855.629468 -856.658316 test -854.665418 -854.384708 -854.589723 -855.629468 -856.658316 Enthalpy Enthalpy Enthalpy Force Force Force benchmark -856.038642 -853.029346 -851.295734 -0.24426 -0.33046 0.32249 test -856.038642 -853.029346 -851.295734 -0.24426 -0.33046 0.32249 Force Force Force Force Force Force Force benchmark 0.3792 0.32245 -0.98587 0.31347 0.33996 -1.16078 -0.26765 test 0.3792 0.32245 -0.98587 0.31347 0.33996 -1.16078 -0.26765 Force Force Force Force Force Force Force benchmark -0.23554 -0.24212 -0.84912 -0.08912 0.55065 0.58406 0.05749 test -0.23554 -0.24212 -0.84912 -0.08912 0.55065 0.58406 0.05749 Force Force Force Force Force Force Force benchmark 0.50589 0.15433 -0.58675 0.53941 -0.07003 0.52196 0.47033 test 0.50589 0.15433 -0.58675 0.53941 -0.07003 0.52196 0.47033 Force Force Force Force Force Force Force benchmark -0.33818 -0.02504 0.65276 0.2093 0.20638 -1.20043 0.2852 test -0.33818 -0.02504 0.65276 0.2093 0.20638 -1.20043 0.2852 Force Force Force Force Force Force Force benchmark 0.71425 -1.44762 -0.30059 -0.57723 0.17253 -0.71166 0.17231 test 0.71425 -1.44762 -0.30059 -0.57723 0.17253 -0.71166 0.17231 Force Force Force Force Force Force Force benchmark 0.25684 0.6579 0.20632 0.57503 0.09549 -0.8559 0.27719 test 0.25684 0.6579 0.20632 0.57503 0.09549 -0.8559 0.27719 Force Force Force Force Force Force Force benchmark 0.10254 0.15891 0.71371 -0.67841 0.24251 0.91122 -0.13185 test 0.10254 0.15891 0.71371 -0.67841 0.24251 0.91122 -0.13185 Force Force Force Force Force Force Force benchmark -0.11518 -1.34042 -0.0319 0.82965 -1.55532 -0.48533 -0.9151 test -0.11518 -1.34042 -0.0319 0.82965 -1.55532 -0.48533 -0.9151 Force Force Force Force Force Force Force benchmark 0.4941 -0.26082 0.51648 -0.00655 0.77522 0.42484 0.65544 test 0.4941 -0.26082 0.51648 -0.00655 0.77522 0.42484 0.65544 Force Force Force Force Force Force Force benchmark 0.37656 -0.95524 -0.05246 0.43652 -0.02795 0.89399 -1.15052 test 0.37656 -0.95524 -0.05246 0.43652 -0.02795 0.89399 -1.15052 Force Force Force Force Force Force Force benchmark 0.3913 0.9129 -0.52284 -0.40792 -1.31853 -0.47188 0.674 test 0.3913 0.9129 -0.52284 -0.40792 -1.31853 -0.47188 0.674 Force Force Force Force Force Force Force benchmark -1.4032 -0.70566 -1.03946 0.43635 0.34714 0.70229 0.01222 test -1.4032 -0.70566 -1.03946 0.43635 0.34714 0.70229 0.01222 Force Force Force Force Force Force Force benchmark 0.8153 0.55298 0.69415 0.79904 -0.88703 -0.19537 0.88941 test 0.8153 0.55298 0.69415 0.79904 -0.88703 -0.19537 0.88941 Force Force Force Force Force Force Force benchmark 0.01383 0.86148 -1.49678 0.26177 0.49467 -0.97054 -0.60128 test 0.01383 0.86148 -1.49678 0.26177 0.49467 -0.97054 -0.60128 Force Force Force Force Force Force Force benchmark -1.20325 -0.91254 0.2802 -1.16835 -0.95341 -1.02385 -0.09664 test -1.20325 -0.91254 0.2802 -1.16835 -0.95341 -1.02385 -0.09664 Force Force Force Force Force Force Force benchmark 0.92931 0.76007 0.42402 0.91541 0.60634 0.68269 1.09538 test 0.92931 0.76007 0.42402 0.91541 0.60634 0.68269 1.09538 Force Force Force Force Force Force Force benchmark -0.51684 0.09634 1.39316 0.2336 0.77052 -1.86461 -0.0119 test -0.51684 0.09634 1.39316 0.2336 0.77052 -1.86461 -0.0119 Force Force Force Force Force Force Force benchmark 0.04697 -1.52983 -0.75507 -1.07404 -1.4249 -0.09752 -1.03846 test 0.04697 -1.52983 -0.75507 -1.07404 -1.4249 -0.09752 -1.03846 Force Force Force Force Force Force Force benchmark -1.30084 -1.09274 -0.70042 1.57145 0.90196 0.90958 1.24073 test -1.30084 -1.09274 -0.70042 1.57145 0.90196 0.90958 1.24073 Force Force Force Force Force Force Force benchmark 0.6797 0.65472 1.33685 -0.07921 0.50078 1.97114 0.45478 test 0.6797 0.65472 1.33685 -0.07921 0.50078 1.97114 0.45478 Force Force Force Force Force Force Force benchmark 0.70088 -2.27366 -0.18337 -0.11118 -2.00294 -0.71949 -0.89063 test 0.70088 -2.27366 -0.18337 -0.11118 -2.00294 -0.71949 -0.89063 Force Force Force Force Force Force Force benchmark -1.83082 -0.17289 -0.91362 -1.55981 -1.16438 -1.04133 1.9567 test -1.83082 -0.17289 -0.91362 -1.55981 -1.16438 -1.04133 1.9567 Force Force Force Force Force Force Force benchmark 0.99627 1.22932 1.46852 0.61831 0.51206 1.65834 0.15698 test 0.99627 1.22932 1.46852 0.61831 0.51206 1.65834 0.15698 Force Force Force Force Force Force Force benchmark 0.71914 2.58366 0.46858 0.49624 -2.64094 0.1147 0.20718 test 0.71914 2.58366 0.46858 0.49624 -2.64094 0.1147 0.20718 Force Force Force Force Force Force Force benchmark -1.98701 -0.33566 -0.59052 -1.64436 0.30835 -0.53386 -1.37319 test -1.98701 -0.33566 -0.59052 -1.64436 0.30835 -0.53386 -1.37319 Force Force Force Force Force Force Force benchmark -0.93401 -1.04895 2.07516 0.66188 1.28845 1.13817 0.30304 test -0.93401 -1.04895 2.07516 0.66188 1.28845 1.13817 0.30304 Force Force Force Force Force Force Force benchmark 0.20421 1.65181 -0.16032 0.57129 2.78036 0.04202 -0.09779 test 0.20421 1.65181 -0.16032 0.57129 2.78036 0.04202 -0.09779 Force Force Force Force Force Force Force benchmark -2.4374 1.0122 1.05785 -0.96621 0.25737 -0.19162 -1.03152 test -2.4374 1.0122 1.05785 -0.96621 0.25737 -0.19162 -1.03152 Force Force Force Force Force Force Force benchmark 1.19501 0.08583 -0.88101 -0.14369 -0.65497 1.34995 -0.3041 test 1.19501 0.08583 -0.88101 -0.14369 -0.65497 1.34995 -0.3041 Force Force Force Force Force Force Force benchmark 1.01976 0.39604 -0.21983 -0.26369 1.42667 -1.18252 -0.07634 test 1.01976 0.39603 -0.21983 -0.26369 1.42667 -1.18252 -0.07634 Force Force Force Force Force Force Force benchmark 2.14348 -0.61444 -0.97682 -1.77785 2.15024 1.97417 0.60294 test 2.14348 -0.61444 -0.97682 -1.77785 2.15024 1.97417 0.60294 Force Force Force Force Force Force Force benchmark 0.16141 -0.08499 -0.2759 2.31558 0.38718 -0.19695 0.1695 test 0.16141 -0.08499 -0.2759 2.31558 0.38718 -0.19695 0.1695 Force Force Force Force Force Force Force benchmark -0.27707 0.26744 -0.96911 0.84731 -0.40029 -0.23825 -0.27272 test -0.27707 0.26744 -0.96911 0.84731 -0.40029 -0.23825 -0.27272 Force Force Force Force Force Force Force benchmark 0.84217 -2.47734 -0.5813 0.93844 -1.11204 -1.99256 -0.41219 test 0.84217 -2.47734 -0.5813 0.93844 -1.11204 -1.99256 -0.41219 Force Force Force Force Force Force Force benchmark 2.74594 0.95018 1.12255 0.57268 -0.39426 0.49994 3.04476 test 2.74594 0.95018 1.12255 0.57268 -0.39426 0.49994 3.04476 Force Force Force Force Force Force Force benchmark -0.52447 0.2533 0.09432 0.28037 -0.59288 -1.386 0.66079 test -0.52447 0.2533 0.09432 0.28037 -0.59288 -1.386 0.66079 Force Force Force Force Force Force Force benchmark -0.61282 -0.44076 -0.03705 -0.14086 -2.90952 0.05792 -0.11703 test -0.61282 -0.44076 -0.03705 -0.14086 -2.90952 0.05792 -0.11703 Force Force Force Force Force Force Force benchmark -1.72142 -0.99348 -0.41219 2.74594 0.95018 1.12255 0.57268 test -1.72142 -0.99348 -0.41219 2.74594 0.95018 1.12255 0.57268 Force Force Force Force Force Force Force benchmark -0.39426 0.49994 3.04476 -0.52447 0.2533 0.09432 0.28037 test -0.39426 0.49994 3.04476 -0.52447 0.2533 0.09432 0.28037 Force Force Force Force Force Force Force benchmark -0.59288 -1.386 0.66079 -0.61282 -0.44076 -0.03705 -0.14086 test -0.59288 -1.386 0.66079 -0.61282 -0.44076 -0.03705 -0.14086 Force Force Force Force Force FreeEnergy benchmark -2.90952 0.05792 -0.11703 -1.72142 -0.99348 -855.25429903 test -2.90952 0.05792 -0.11703 -1.72142 -0.99348 -855.25429903 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -855.37539398 -855.4645784 -855.40880046 -855.62715824 -855.35992884 test -855.37539398 -855.4645784 -855.40880046 -855.62715824 -855.35992884 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -855.1460686 -855.49303064 -856.77145541 -858.21591547 -858.05124209 test -855.14606858 -855.49303061 -856.77145539 -858.21591546 -858.05124207 FreeEnergy FreeEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -855.47898248 -853.69969578 -854.785225 -854.502426 -854.221827 test -855.47898238 -853.69969575 -854.785225 -854.502426 -854.221827 HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -853.762852 -853.501142 -853.178971 -853.040279 -853.097858 test -853.762852 -853.501142 -853.178971 -853.040279 -853.097858 HamiltEnergy HamiltEnergy HamiltEnergy Identity_Diff Ion Ion Ion Ion benchmark -853.00212 -852.037308 -849.319105 0.0 1.0 2.0 3.0 4.0 test -853.00212 -852.037308 -849.319105 0.0 1.0 2.0 3.0 4.0 Ion Ion Ion Ion KineticEnergy KineticEnergy KineticEnergy benchmark 5.0 6.0 7.0 8.0 0.687839 0.683377 0.684474 test 5.0 6.0 7.0 8.0 0.687839 0.683377 0.684474 KineticEnergy KineticEnergy KineticEnergy KineticEnergy KineticEnergy benchmark 0.707095 0.773684 0.909948 1.153836 1.535848 test 0.707095 0.773684 0.909948 1.153836 1.535848 KineticEnergy KineticEnergy KineticEnergy PS_Energy PotentialEnergy benchmark 2.029759 2.433746 2.373568 -101.0726 -855.473064 test 2.029759 2.433746 2.373568 -101.0726 -855.473064 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.417286 -855.633828 -855.372513 -855.158392 test -855.417286 -855.633828 -855.372513 -855.158391 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.499672 -856.783304 -858.194164 -858.068401 test -855.499672 -856.783304 -858.194164 -858.068401 PotentialEnergy PotentialEnergy Pressure Pressure Pressure benchmark -855.463092 -853.669302 4.316773 4.365802 0.900628 test -855.463092 -853.669302 4.316773 4.365802 0.900628 Pressure Pressure Pressure Pressure Pressure Pressure Pressure benchmark -4.41012 -7.107325 -7.394966 -5.803184 -0.617488 12.159112 30.120563 test -4.410119 -7.107325 -7.394966 -5.803184 -0.617488 12.159113 30.120564 Pressure Pseudo Species Species Species Species Species Species benchmark 27.035677 Si Si Si Si Si Si Si test 27.035677 Si Si Si Si Si Si Si Species Species Stress Stress Stress Stress Stress Stress benchmark Si Si 2.04074 1.43867 2.71921 -6.06959 4.82614 -7.5448 test Si Si 2.04074 1.43867 2.71921 -6.06959 4.82614 -7.5448 Stress Stress Stress Stress Stress Stress Stress benchmark 2.04074 1.43867 2.71921 -6.06959 4.82614 -7.5448 2.04074 test 2.04074 1.43867 2.71921 -6.06959 4.82614 -7.5448 2.04074 Stress Stress Stress Stress Stress Stress Stress benchmark 1.43867 2.71921 -6.06959 4.82614 -7.5448 2.04074 1.43867 test 1.43867 2.71921 -6.06959 4.82614 -7.5448 2.04074 1.43867 Stress Stress Stress Stress Stress Stress Stress benchmark 2.71921 -6.06959 4.82614 -7.5448 2.04074 1.43867 2.71921 test 2.71921 -6.06959 4.82614 -7.5448 2.04074 1.43867 2.71921 Stress Stress Stress Stress Stress Stress Stress benchmark -6.06959 4.82614 -7.5448 2.04074 1.43867 2.71921 -6.06959 test -6.06959 4.82614 -7.5448 2.04074 1.43867 2.71921 -6.06959 Stress Stress Stress Stress Stress Stress Stress benchmark 4.82614 -7.5448 2.04074 1.43867 2.71921 -6.06959 4.82614 test 4.82614 -7.5448 2.04074 1.43867 2.71921 -6.06959 4.82614 Stress Stress Stress Stress Stress Stress Stress benchmark -7.5448 2.04074 1.43867 2.71921 -6.06959 4.82614 -7.5448 test -7.5448 2.04074 1.43867 2.71921 -6.06959 4.82614 -7.5448 Stress Stress Stress Stress Stress Stress Stress benchmark 2.04074 1.43867 2.71921 -6.06959 4.82614 -7.5448 2.04074 test 2.04074 1.43867 2.71921 -6.06959 4.82614 -7.5448 2.04074 Stress Stress Stress Stress Stress Stress Stress benchmark 1.43867 2.71921 -6.06959 4.82614 -7.5448 2.04074 1.43867 test 1.43867 2.71921 -6.06959 4.82614 -7.5448 2.04074 1.43867 Stress Stress Stress Stress Stress Stress Stress benchmark 2.71921 -6.06959 4.82614 -7.5448 2.04074 1.43867 2.71921 test 2.71921 -6.06959 4.82614 -7.5448 2.04074 1.43867 2.71921 Stress Stress Stress Temperature Temperature Temperature benchmark -6.06959 4.82614 -7.5448 665.170048 660.855462 661.915749 test -6.06959 4.82614 -7.5448 665.170048 660.855462 661.91575 Temperature Temperature Temperature Temperature Temperature benchmark 683.791498 748.185657 879.959339 1115.809489 1485.231573 test 683.791499 748.185658 879.95934 1115.809491 1485.231588 Temperature Temperature Temperature Total Total Total Total Total benchmark 1962.864821 2353.537495 2295.34268 4.01 3.99 4.02 3.99 3.98 test 1962.864863 2353.537541 2295.342714 4.01 3.99 4.02 3.99 3.98 Total Total Total TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark 3.97 4.02 4.02 -854.785225 -854.733909 -854.949354 -854.665418 test 3.97 4.02 4.02 -854.785225 -854.733909 -854.949354 -854.665418 TotalEnergy TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark -854.384708 -854.589723 -855.629468 -856.658316 -856.038642 test -854.384708 -854.589723 -855.629468 -856.658316 -856.038642 TotalEnergy TotalEnergy d d d d d d d d dEtot/dlogE benchmark -853.029346 -851.295734 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -3.335216 test -853.029346 -851.295734 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -3.335216 f f f f f f f f p p p p p p p benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.75 2.72 2.77 2.69 2.7 2.67 2.78 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.75 2.72 2.77 2.69 2.7 2.67 2.78 p s s s s s s s s benchmark 2.77 1.26 1.27 1.25 1.3 1.28 1.3 1.24 1.25 test 2.77 1.26 1.27 1.25 1.3 1.28 1.3 1.24 1.25 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si8-md-NPH.param .param) 2> test.err.141216.inp=Si8-md-NPH.param >&2 && mv $(basename Si8-md-NPH.param .param).castep test.out.141216.inp=Si8-md-NPH.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-md-NPH.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-md-NPH.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD. Passed. Charge Charge Charge Charge Charge Charge Charge Charge Energy benchmark -0.03 0.01 0.01 0.02 0.0 0.01 0.0 -0.02 -855.25110395 test -0.03 0.01 0.01 0.02 0.0 0.01 0.0 -0.02 -855.25110396 Energy Energy Energy Energy Energy benchmark -855.37198176 -855.46111473 -855.42175886 -855.42771718 -855.29401559 test -855.37198176 -855.46111473 -855.42175887 -855.42771697 -855.29401518 Energy Energy Energy Energy Energy benchmark -855.08028729 -855.12647399 -855.46873809 -855.3774237 -854.57562897 test -855.08027288 -855.12644442 -855.46871721 -855.37742492 -854.57561231 Energy Energy Enthalpy Enthalpy Enthalpy benchmark -854.49743724 -854.93486328 -854.785225 -854.760651 -854.795683 test -854.49739151 -854.93485679 -854.785225 -854.760651 -854.795683 Enthalpy Enthalpy Enthalpy Enthalpy Enthalpy benchmark -854.685235 -854.462691 -854.490024 -854.781745 -854.628532 test -854.685235 -854.462681 -854.490003 -854.781733 -854.62854 Enthalpy Enthalpy Enthalpy Force Force Force benchmark -853.790899 -853.737919 -854.279596 -0.24418 -0.33042 0.32253 test -853.79088 -853.737861 -854.279576 -0.24418 -0.33042 0.32253 Force Force Force Force Force Force Force benchmark 0.37922 0.32243 -0.98582 0.31348 0.33991 -1.16067 -0.26756 test 0.37922 0.32244 -0.98582 0.31348 0.33991 -1.16067 -0.26756 Force Force Force Force Force Force Force benchmark -0.23552 -0.24203 -0.84915 -0.08912 0.5506 0.584 0.0575 test -0.23552 -0.24202 -0.84915 -0.08912 0.5506 0.584 0.0575 Force Force Force Force Force Force Force benchmark 0.5058 0.1543 -0.58674 0.53935 -0.07011 0.52196 0.47025 test 0.50579 0.1543 -0.58674 0.53935 -0.07011 0.52196 0.47024 Force Force Force Force Force Force Force benchmark -0.0536 -0.04041 0.69164 0.72536 0.3538 -1.12991 0.28302 test -0.0536 -0.04041 0.69164 0.72537 0.3538 -1.12991 0.28303 Force Force Force Force Force Force Force benchmark 0.67669 -1.1846 -0.22517 -0.33053 0.04173 -1.21592 -0.03333 test 0.67668 -1.1846 -0.22517 -0.33053 0.04173 -1.21592 -0.03333 Force Force Force Force Force Force Force benchmark 0.41213 0.53453 0.07433 0.47701 0.18952 -0.9424 0.27113 test 0.41213 0.53453 0.07434 0.47701 0.18953 -0.9424 0.27113 Force Force Force Force Force Force Force benchmark -0.23775 0.24185 0.42086 0.14429 0.25542 0.9799 0.96562 test -0.23775 0.24185 0.42087 0.1443 0.25543 0.97992 0.96562 Force Force Force Force Force Force Force benchmark 0.32159 -1.1839 0.19293 0.92802 -1.08479 -0.14989 -0.38586 test 0.32157 -1.18391 0.19293 0.92805 -1.08479 -0.14989 -0.38586 Force Force Force Force Force Force Force benchmark 0.34724 -1.47364 0.06278 0.21268 0.46982 0.07598 0.41185 test 0.34725 -1.47364 0.06277 0.21268 0.46982 0.07598 0.41184 Force Force Force Force Force Force Force benchmark 0.24819 -1.23091 -0.02619 -0.39732 -0.02701 0.34321 0.19548 test 0.24818 -1.23092 -0.0262 -0.39732 -0.02702 0.34321 0.19547 Force Force Force Force Force Force Force benchmark 0.36896 0.97515 0.9418 0.25633 -1.07061 0.09002 0.91887 test 0.36896 0.97514 0.9418 0.25633 -1.07061 0.09001 0.91886 Force Force Force Force Force Force Force benchmark -0.86335 -0.06913 -0.38743 0.46481 -1.36954 0.07515 0.14262 test -0.86333 -0.06914 -0.38745 0.4648 -1.36954 0.07515 0.14263 Force Force Force Force Force Force Force benchmark 0.37693 0.04161 0.30154 0.20874 -1.17576 -0.13803 -0.37429 test 0.37694 0.04162 0.30156 0.20875 -1.17574 -0.13803 -0.37428 Force Force Force Force Force Force Force benchmark -0.09774 0.18785 0.07493 0.26104 0.68975 0.68605 0.21105 test -0.09774 0.18785 0.07494 0.26105 0.68976 0.68606 0.21105 Force Force Force Force Force Force Force benchmark -0.89477 0.02297 0.66719 -0.63242 0.00012 -0.35092 0.31291 test -0.89478 0.02297 0.6672 -0.63242 0.00012 -0.35092 0.31292 Force Force Force Force Force Force Force benchmark -0.99964 -0.00676 0.30978 0.28231 -0.0054 0.18215 0.07287 test -0.99965 -0.00675 0.30977 0.28231 -0.0054 0.18215 0.07288 Force Force Force Force Force Force Force benchmark -0.83388 0.02399 -0.13961 0.05768 0.00861 -0.15876 0.00548 test -0.83389 0.02399 -0.13962 0.05767 0.00861 -0.15875 0.00549 Force Force Force Force Force Force Force benchmark 0.32784 0.36221 0.19836 -0.71588 -0.01111 0.31247 -0.46006 test 0.32785 0.36221 0.19835 -0.71587 -0.01111 0.31247 -0.46007 Force Force Force Force Force Force Force benchmark 0.05231 -0.3418 0.00574 -0.56614 -0.10292 0.61335 0.20448 test 0.05231 -0.3418 0.00574 -0.56613 -0.10292 0.61334 0.20447 Force Force Force Force Force Force Force benchmark -0.04243 0.0827 -0.06709 -0.36379 0.29784 0.1841 0.33462 test -0.04243 0.08271 -0.06709 -0.36378 0.29784 0.1841 0.33462 Force Force Force Force Force Force Force benchmark -0.15154 -0.45712 -0.30839 0.00481 0.06562 0.21532 -0.57468 test -0.15154 -0.45713 -0.3084 0.00481 0.06562 0.21533 -0.57467 Force Force Force Force Force Force Force benchmark -0.02963 -0.03804 -0.34793 0.11122 -0.39024 -0.36945 -0.20785 test -0.02961 -0.03803 -0.34793 0.11123 -0.39023 -0.36944 -0.20785 Force Force Force Force Force Force Force benchmark -0.17005 1.00321 0.13479 -0.06205 -0.00809 -0.1735 0.09755 test -0.17004 1.0032 0.13478 -0.06206 -0.00809 -0.17351 0.09754 Force Force Force Force Force Force Force benchmark 0.57329 0.55647 0.65589 -0.28115 -0.73465 -0.55065 -0.15952 test 0.57328 0.55647 0.65589 -0.28114 -0.73466 -0.55066 -0.15954 Force Force Force Force Force Force Force benchmark -0.09277 0.23649 -0.47593 -0.07881 -0.231 -0.27432 0.1859 test -0.09279 0.23649 -0.47592 -0.07881 -0.23102 -0.27432 0.1859 Force Force Force Force Force Force Force benchmark -0.52051 -0.65683 0.00733 -0.19593 1.3805 0.05733 -0.04974 test -0.5205 -0.65685 0.00735 -0.19594 1.3805 0.05733 -0.04975 Force Force Force Force Force Force Force benchmark -0.10001 -0.2549 0.45465 0.71391 0.91058 0.85669 -0.4278 test -0.10001 -0.2549 0.45467 0.71392 0.91059 0.85671 -0.42779 Force Force Force Force Force Force Force benchmark -0.65116 -0.31863 0.21148 0.26178 0.20333 -0.47763 -0.26833 test -0.65119 -0.31866 0.21144 0.26174 0.20334 -0.47762 -0.26832 Force Force Force Force Force Force Force benchmark 0.18885 -0.14973 0.27606 -0.7619 -0.3397 -0.21027 -0.15781 test 0.18881 -0.14974 0.27606 -0.76189 -0.33974 -0.21024 -0.15781 Force Force Force Force Force Force Force benchmark 1.31936 6e-05 0.01502 -0.18017 -0.31686 0.34253 0.35588 test 1.31939 6e-05 0.01501 -0.18017 -0.31686 0.34257 0.35591 Force Force Force Force Force Force Force benchmark 0.90872 0.4886 -0.73949 0.09091 0.63409 1.29201 1.24416 test 0.90875 0.48863 -0.73948 0.09089 0.63406 1.29199 1.24414 Force Force Force Force Force Force Force benchmark -0.06644 -0.58273 -0.72781 1.35648 0.13401 0.34689 -1.10466 test -0.06642 -0.58272 -0.7278 1.35646 0.13401 0.34689 -1.10465 Force Force Force Force Force Force Force benchmark 0.85535 -1.15661 0.2006 0.25598 0.06847 0.1242 -0.16524 test 0.85531 -1.15659 0.20058 0.25602 0.06847 0.1242 -0.16525 Force Force Force Force Force Force Force benchmark -0.11465 -0.68242 -0.80462 0.24864 -0.46186 -0.98476 0.77059 test -0.11466 -0.68239 -0.80459 0.24866 -0.46184 -0.98477 0.7706 Force Force Force Force Force Force Force benchmark 1.36681 1.86269 1.72459 -0.41721 -0.44547 -0.92782 1.97435 test 1.36682 1.86271 1.72462 -0.41722 -0.44548 -0.92783 1.97437 Force Force Force Force Force Force Force benchmark 0.28795 0.19999 -1.09687 1.72598 -1.6476 0.67871 -0.93025 test 0.28795 0.19998 -1.09688 1.72599 -1.64762 0.67871 -0.93026 Force Force Force Force Force Force Force benchmark 0.13943 0.1424 -0.14625 0.35597 -1.30261 -1.66947 -0.61515 test 0.13944 0.14241 -0.14624 0.35598 -1.30262 -1.66949 -0.61517 Force Force Force Force Force Force Force benchmark -1.34558 -0.68517 0.77059 1.36681 1.86269 1.72459 -0.41721 test -1.3456 -0.68517 0.7706 1.36682 1.86271 1.72462 -0.41722 Force Force Force Force Force Force Force benchmark -0.44547 -0.92782 1.97435 0.28795 0.19999 -1.09687 1.72598 test -0.44548 -0.92783 1.97437 0.28795 0.19998 -1.09688 1.72599 Force Force Force Force Force Force Force benchmark -1.6476 0.67871 -0.93025 0.13943 0.1424 -0.14625 0.35597 test -1.64762 0.67871 -0.93026 0.13944 0.14241 -0.14624 0.35598 Force Force Force Force Force FreeEnergy benchmark -1.30261 -1.66947 -0.61515 -1.34558 -0.68517 -855.25429902 test -1.30262 -1.66949 -0.61517 -1.3456 -0.68517 -855.25429902 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -855.37539396 -855.46457833 -855.42562402 -855.43118219 -855.29635952 test -855.37539396 -855.46457833 -855.42562403 -855.43118198 -855.29635922 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -855.08140766 -855.12717986 -855.46988071 -855.38061814 -854.5813568 test -855.08139325 -855.12715027 -855.46985979 -855.38061936 -854.5813403 FreeEnergy FreeEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -854.50306019 -854.94110288 -854.785225 -854.679344 -854.576127 test -854.50301465 -854.94109659 -854.785225 -854.679344 -854.576127 HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -854.538702 -854.462459 -854.272514 -854.144199 -854.136274 test -854.538696 -854.462449 -854.272497 -854.144173 -854.136249 HamiltEnergy HamiltEnergy HamiltEnergy Identity_Diff Ion Ion Ion Ion benchmark -853.790086 -852.779171 -851.53764 0.0 1.0 2.0 3.0 4.0 test -853.790065 -852.779132 -851.537538 0.0 1.0 2.0 3.0 4.0 Ion Ion Ion Ion KineticEnergy KineticEnergy KineticEnergy benchmark 5.0 6.0 7.0 8.0 0.687839 0.673459 0.642928 test 5.0 6.0 7.0 8.0 0.687839 0.673459 0.642928 KineticEnergy KineticEnergy KineticEnergy KineticEnergy KineticEnergy benchmark 0.616187 0.611108 0.633955 0.683648 0.74959 test 0.616187 0.611107 0.633953 0.683646 0.749588 KineticEnergy KineticEnergy KineticEnergy PS_Energy PotentialEnergy benchmark 0.795613 0.762036 0.660916 -101.0726 -855.473064 test 0.795614 0.762039 0.660918 -101.0726 -855.473064 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.43411 -855.438611 -855.301422 -855.0738 test -855.43411 -855.438611 -855.301422 -855.073788 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.12398 -855.465392 -855.378122 -854.586512 test -855.123957 -855.465379 -855.378128 -854.586493 PotentialEnergy PotentialEnergy Pressure Pressure Pressure benchmark -854.499955 -854.940512 4.317695 4.322884 0.998116 test -854.4999 -854.940493 4.317694 4.322892 0.998107 Pressure Pressure Pressure Pressure Pressure Pressure Pressure benchmark -3.479694 -6.341167 -6.474333 -2.948797 5.848234 16.984547 17.395109 test -3.479467 -6.341233 -6.474488 -2.948986 5.84799 16.984669 17.395728 Pressure Pseudo Species Species Species Species Species Species benchmark 2.907696 Si Si Si Si Si Si Si test 2.908235 Si Si Si Si Si Si Si Species Species Stress Stress Stress Stress Stress Stress benchmark Si Si 2.03989 1.43862 2.71911 -6.07047 4.82612 -7.54584 test Si Si 2.03989 1.43862 2.71911 -6.07047 4.82612 -7.54584 Stress Stress Stress Stress Stress Stress Stress benchmark 2.03989 1.43862 2.71911 -6.07047 4.82612 -7.54584 2.03989 test 2.03989 1.43862 2.71911 -6.07047 4.82612 -7.54584 2.03989 Stress Stress Stress Stress Stress Stress Stress benchmark 1.43862 2.71911 -6.07047 4.82612 -7.54584 2.03989 1.43862 test 1.43862 2.71911 -6.07047 4.82612 -7.54584 2.03989 1.43862 Stress Stress Stress Stress Stress Stress Stress benchmark 2.71911 -6.07047 4.82612 -7.54584 2.03989 1.43862 2.71911 test 2.71911 -6.07047 4.82612 -7.54584 2.03989 1.43862 2.71911 Stress Stress Stress Stress Stress Stress Stress benchmark -6.07047 4.82612 -7.54584 2.03989 1.43862 2.71911 -6.07047 test -6.07047 4.82612 -7.54584 2.03989 1.43862 2.71911 -6.07047 Stress Stress Stress Stress Stress Stress Stress benchmark 4.82612 -7.54584 2.03989 1.43862 2.71911 -6.07047 4.82612 test 4.82612 -7.54584 2.03989 1.43862 2.71911 -6.07047 4.82612 Stress Stress Stress Stress Stress Stress Stress benchmark -7.54584 2.03989 1.43862 2.71911 -6.07047 4.82612 -7.54584 test -7.54584 2.03989 1.43862 2.71911 -6.07047 4.82612 -7.54584 Stress Stress Stress Stress Stress Stress Stress benchmark 2.03989 1.43862 2.71911 -6.07047 4.82612 -7.54584 2.03989 test 2.03989 1.43862 2.71911 -6.07047 4.82612 -7.54584 2.03989 Stress Stress Stress Stress Stress Stress Stress benchmark 1.43862 2.71911 -6.07047 4.82612 -7.54584 2.03989 1.43862 test 1.43862 2.71911 -6.07047 4.82612 -7.54584 2.03989 1.43862 Stress Stress Stress Stress Stress Stress Stress benchmark 2.71911 -6.07047 4.82612 -7.54584 2.03989 1.43862 2.71911 test 2.71911 -6.07047 4.82612 -7.54584 2.03989 1.43862 2.71911 Stress Stress Stress Temperature Temperature Temperature benchmark -6.07047 4.82612 -7.54584 665.170048 651.264263 621.739202 test -6.07047 4.82612 -7.54584 665.170048 651.264237 621.738928 Temperature Temperature Temperature Temperature Temperature benchmark 595.87986 590.968326 613.062356 661.116887 724.885654 test 595.879384 590.966886 613.06037 661.114878 724.884409 Temperature Temperature Temperature Total Total Total Total Total benchmark 769.391825 736.921855 639.134584 4.03 3.99 3.99 3.98 4.0 test 769.392905 736.924881 639.136096 4.03 3.99 3.99 3.98 4.0 Total Total Total TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark 3.99 4.0 4.02 -854.785225 -854.760651 -854.795683 -854.685235 test 3.99 4.0 4.02 -854.785225 -854.760651 -854.795683 -854.685235 TotalEnergy TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark -854.462691 -854.490024 -854.781745 -854.628532 -853.790899 test -854.462681 -854.490003 -854.781733 -854.62854 -853.79088 TotalEnergy TotalEnergy d d d d d d d d dEtot/dlogE benchmark -853.737919 -854.279596 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -3.335215 test -853.737861 -854.279576 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -3.335215 f f f f f f f f p p p p p p p benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.7 2.62 2.63 2.61 2.65 2.56 2.66 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.7 2.62 2.63 2.61 2.65 2.56 2.66 p s s s s s s s s benchmark 2.67 1.33 1.38 1.37 1.37 1.35 1.42 1.34 1.35 test 2.67 1.33 1.38 1.37 1.37 1.35 1.42 1.34 1.35 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si8-md-NVT.param .param) 2> test.err.141216.inp=Si8-md-NVT.param >&2 && mv $(basename Si8-md-NVT.param .param).castep test.out.141216.inp=Si8-md-NVT.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-md-NVT.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-md-NVT.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD. Passed. Charge Charge Charge Charge Charge Charge Charge Charge Energy benchmark -0.0 0.01 -0.01 0.01 0.01 0.0 -0.0 -0.01 -855.46111436 test -0.0 0.01 -0.01 0.01 0.01 0.0 -0.0 -0.01 -855.46111436 Energy Energy Energy Energy Energy benchmark -855.46047067 -855.46559403 -855.47655272 -855.48884774 -855.49653445 test -855.46047068 -855.46559404 -855.47655277 -855.48884779 -855.49653446 Energy Energy Energy Energy Energy benchmark -855.49417301 -855.48029609 -855.46228474 -855.44903088 -855.44349602 test -855.49417289 -855.4802958 -855.46228428 -855.44903017 -855.44349507 Force Force Force Force Force Force Force benchmark -0.24424 -0.33045 0.32248 0.3792 0.32246 -0.98588 0.31346 test -0.24425 -0.33045 0.32248 0.37919 0.32244 -0.9859 0.31347 Force Force Force Force Force Force Force benchmark 0.33994 -1.16078 -0.26764 -0.23554 -0.24212 -0.84913 -0.08911 test 0.33995 -1.16077 -0.26764 -0.23553 -0.24211 -0.84913 -0.08912 Force Force Force Force Force Force Force benchmark 0.55066 0.58406 0.05749 0.5059 0.15433 -0.58676 0.5394 test 0.55065 0.58406 0.0575 0.5059 0.15432 -0.58676 0.53942 Force Force Force Force Force Force Force benchmark -0.07004 0.52196 0.47033 -0.24241 -0.26028 0.41341 0.4862 test -0.07003 0.52197 0.47034 -0.24241 -0.26028 0.41341 0.48619 Force Force Force Force Force Force Force benchmark 0.35474 -1.03716 0.28425 0.42647 -1.12718 -0.21317 -0.30346 test 0.35474 -1.03716 0.28425 0.42647 -1.12718 -0.21317 -0.30346 Force Force Force Force Force Force Force benchmark -0.20461 -0.93072 -0.11416 0.62509 0.52517 0.04882 0.45877 test -0.20461 -0.93072 -0.11416 0.62509 0.52517 0.04882 0.45878 Force Force Force Force Force Force Force benchmark 0.11285 -0.63686 0.49531 -0.02217 0.48474 0.37637 -0.23596 test 0.11285 -0.63686 0.49531 -0.02217 0.48474 0.37637 -0.23596 Force Force Force Force Force Force Force benchmark -0.17676 0.50643 0.58378 0.37408 -1.06153 0.23439 0.50842 test -0.17676 0.50644 0.58378 0.37409 -1.06153 0.2344 0.50843 Force Force Force Force Force Force Force benchmark -1.05169 -0.14697 -0.37272 -0.14729 -0.99263 -0.13086 0.68371 test -1.0517 -0.14696 -0.37272 -0.1473 -0.99263 -0.13086 0.68372 Force Force Force Force Force Force Force benchmark 0.4555 0.03813 0.38989 0.07236 -0.67036 0.42808 0.02951 test 0.4555 0.03813 0.3899 0.07236 -0.67037 0.42808 0.02951 Force Force Force Force Force Force Force benchmark 0.43007 0.25239 -0.22304 -0.06436 0.61491 0.6844 0.37721 test 0.43007 0.25239 -0.22304 -0.06436 0.61492 0.68441 0.37722 Force Force Force Force Force Force Force benchmark -1.05467 0.14611 0.60178 -0.90989 -0.05515 -0.46007 -0.05471 test -1.05465 0.14612 0.60179 -0.90988 -0.05515 -0.46005 -0.05473 Force Force Force Force Force Force Force benchmark -1.03796 -0.13682 0.73164 0.36437 0.02453 0.28531 0.02359 test -1.03797 -0.13683 0.73163 0.36436 0.02452 0.28531 0.0236 Force Force Force Force Force Force Force benchmark -0.68807 0.32367 0.09767 0.3458 0.06376 -0.20381 0.06631 test -0.68806 0.32365 0.09767 0.34579 0.06376 -0.20381 0.06628 Force Force Force Force Force Force Force benchmark 0.72526 0.77541 0.35707 -1.00782 0.01648 0.70221 -0.7031 test 0.72525 0.77542 0.35709 -1.00783 0.01647 0.7022 -0.70311 Force Force Force Force Force Force Force benchmark 0.05695 -0.56487 0.07014 -1.05462 -0.12655 0.75943 0.2629 test 0.05692 -0.56488 0.07012 -1.05461 -0.12654 0.75945 0.26291 Force Force Force Force Force Force Force benchmark 0.01088 0.15516 -0.03573 -0.68299 0.18929 0.18242 0.23794 test 0.01088 0.15517 -0.03571 -0.68296 0.18931 0.1824 0.23793 Force Force Force Force Force Force Force benchmark -0.18837 -0.17714 0.20788 0.82634 0.85023 0.3077 -0.9157 test -0.18836 -0.17714 0.20789 0.82634 0.85022 0.3077 -0.9157 Force Force Force Force Force Force Force benchmark -0.15692 0.80767 -0.43531 0.18469 -0.69006 0.22365 -1.02857 test -0.15693 0.80766 -0.43531 0.18469 -0.69006 0.22364 -1.02857 Force Force Force Force Force Force Force benchmark -0.09818 0.76052 0.15636 -0.00136 0.01131 -0.1136 -0.64472 test -0.09818 0.76052 0.15636 -0.00136 0.01131 -0.1136 -0.64472 Force Force Force Force Force Force Force benchmark 0.02884 0.28496 0.11107 -0.49964 -0.14315 0.35027 0.90348 test 0.02884 0.28497 0.11107 -0.49964 -0.14315 0.35027 0.90348 Force Force Force Force Force Force Force benchmark 0.90177 0.22953 -0.77932 -0.3627 0.91045 -0.12693 0.31955 test 0.90177 0.22953 -0.77932 -0.3627 0.91045 -0.12693 0.31954 Force Force Force Force Force Force Force benchmark -0.82849 0.39312 -0.959 -0.0479 0.72796 0.04632 -0.01339 test -0.82848 0.39313 -0.959 -0.0479 0.72797 0.04633 -0.0134 Force Force Force Force Force Force Force benchmark -0.13977 -0.20399 -0.57415 -0.15215 0.40119 -0.02633 -0.82639 test -0.13977 -0.204 -0.57415 -0.15216 0.4012 -0.02633 -0.8264 Force Force Force Force Force Force Force benchmark -0.09969 0.48274 0.95348 0.92653 0.13924 -0.62167 -0.55582 test -0.0997 0.48272 0.95348 0.92654 0.13925 -0.62169 -0.55579 Force Force Force Force Force Force Force benchmark 0.99525 0.1854 0.45051 -0.95462 0.55793 -0.86176 0.00823 test 0.99526 0.1854 0.45048 -0.95463 0.55794 -0.86175 0.00825 Force Force Force Force Force Force Force benchmark 0.66518 -0.06843 -0.02624 -0.28616 -0.30935 -0.48489 -0.32993 test 0.66518 -0.06847 -0.02627 -0.28613 -0.30934 -0.48487 -0.32996 Force Force Force Force Force Force Force benchmark 0.51802 -0.15972 -1.12423 -0.04655 0.58588 0.959 0.91916 test 0.51803 -0.15972 -1.12423 -0.04656 0.58587 0.95902 0.91918 Force Force Force Force Force Force Force benchmark 0.04109 -0.46829 -0.71113 1.03912 0.45269 0.55225 -1.03228 test 0.04108 -0.46827 -0.71113 1.03913 0.45267 0.55224 -1.03228 Force Force Force Force Force Force Force benchmark 0.68962 -0.75073 0.05724 0.58182 -0.17847 -0.03116 -0.41093 test 0.68961 -0.75074 0.05724 0.5818 -0.17847 -0.03118 -0.41092 Force Force Force Force Force Force Force benchmark -0.39966 -0.38822 -0.46887 0.61514 -0.27167 -1.33505 -0.00355 test -0.39963 -0.38817 -0.46887 0.61511 -0.27168 -1.33504 -0.00357 Force Force Force Force Force Force Force benchmark 0.66079 0.92627 0.88997 -0.04688 -0.3368 -0.80938 1.04532 test 0.66081 0.92627 0.88998 -0.04689 -0.3368 -0.80937 1.0453 Force Force Force Force Force Force Force benchmark 0.64828 0.61658 -1.07287 0.78137 -0.63683 0.09773 0.50233 test 0.64828 0.61657 -1.07286 0.78138 -0.63681 0.09773 0.50233 Force Force Force Force Force Force Force benchmark -0.26646 -0.03965 -0.50264 -0.46388 -0.30019 -0.56675 0.67355 test -0.26645 -0.03965 -0.50264 -0.46391 -0.30017 -0.56675 0.67356 Force Force Force Force Force Force Force benchmark -0.34425 -1.45207 0.0413 0.72 0.86134 0.8349 -0.13071 test -0.34427 -1.45207 0.04129 0.71999 0.86137 0.8349 -0.13072 Force Force Force Force Force Force Force benchmark -0.21144 -0.86211 1.0061 0.80204 0.65307 -1.07658 0.84258 test -0.21144 -0.86212 1.00609 0.80202 0.65306 -1.07658 0.84257 Force Force Force Force Force Force Force benchmark -0.51051 0.13251 0.41205 -0.35161 -0.04794 -0.5734 -0.50719 test -0.5105 0.13251 0.41206 -0.35159 -0.04792 -0.5734 -0.5072 Force Force Force Force Force Force Force benchmark -0.21574 -0.62838 0.70215 -0.38764 -1.50479 0.0413 0.72 test -0.21572 -0.62838 0.70215 -0.38764 -1.50478 0.04129 0.71999 Force Force Force Force Force Force Force benchmark 0.86134 0.8349 -0.13071 -0.21144 -0.86211 1.0061 0.80204 test 0.86137 0.8349 -0.13072 -0.21144 -0.86212 1.00609 0.80202 Force Force Force Force Force Force Force benchmark 0.65307 -1.07658 0.84258 -0.51051 0.13251 0.41205 -0.35161 test 0.65306 -1.07658 0.84257 -0.5105 0.13251 0.41206 -0.35159 Force Force Force Force Force Force Force benchmark -0.04794 -0.5734 -0.50719 -0.21574 -0.62838 0.70215 -0.38764 test -0.04792 -0.5734 -0.5072 -0.21572 -0.62838 0.70215 -0.38764 Force FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -1.50479 -855.46457838 -855.4639119 -855.46886584 -855.47948837 test -1.50478 -855.46457838 -855.4639119 -855.46886585 -855.47948843 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -855.49137525 -855.4987093 -855.49619155 -855.48240224 -855.46465541 test -855.4913753 -855.49870931 -855.49619143 -855.48240195 -855.46465496 FreeEnergy FreeEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -855.45171118 -855.44646123 -854.595775 -854.575421 -854.573165 test -855.45171048 -855.44646032 -854.595775 -854.575421 -854.573165 HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -854.598774 -854.460434 -854.470051 -854.476682 -854.496236 test -854.598774 -854.460433 -854.470049 -854.47668 -854.496234 HamiltEnergy HamiltEnergy HamiltEnergy Identity_Diff Ion Ion Ion Ion benchmark -854.494543 -854.507207 -854.538223 0.0 1.0 2.0 3.0 4.0 test -854.494541 -854.507204 -854.53822 0.0 1.0 2.0 3.0 4.0 Ion Ion Ion Ion KineticEnergy KineticEnergy KineticEnergy benchmark 5.0 6.0 7.0 8.0 0.687839 0.626544 0.957221 test 5.0 6.0 7.0 8.0 0.687839 0.626544 0.957221 KineticEnergy KineticEnergy KineticEnergy KineticEnergy KineticEnergy benchmark 1.461104 1.861523 2.21148 2.270102 1.889615 test 1.461104 1.861524 2.211481 2.270101 1.889613 KineticEnergy KineticEnergy KineticEnergy PS_Energy PotentialEnergy benchmark 1.247943 0.88044 0.915326 -101.0726 -855.464578 test 1.247942 0.88044 0.915327 -101.0726 -855.464578 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.463912 -855.468866 -855.479488 -855.491375 test -855.463912 -855.468866 -855.479488 -855.491375 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.498709 -855.496192 -855.482402 -855.464655 test -855.498709 -855.496191 -855.482402 -855.464655 PotentialEnergy PotentialEnergy Pseudo Species Species Species Species benchmark -855.451711 -855.446461 Si Si Si Si Si test -855.45171 -855.44646 Si Si Si Si Si Species Species Species Species Temperature Temperature Temperature benchmark Si Si Si Si 665.170048 605.895623 925.674095 test Si Si Si Si 665.170048 605.895622 925.674103 Temperature Temperature Temperature Temperature Temperature benchmark 1412.95044 1800.17355 2138.597094 2195.286786 1827.33948 test 1412.950641 1800.174499 2138.598161 2195.286132 1827.337163 Temperature Temperature Temperature Total Total Total Total Total benchmark 1206.814944 851.424014 885.16011 4.0 3.99 4.01 3.99 3.99 test 1206.813585 851.424003 885.160973 4.0 3.99 4.01 3.99 3.99 Total Total Total TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark 4.0 4.0 4.01 -854.776739 -854.837367 -854.511645 -854.018385 test 4.0 4.0 4.01 -854.776739 -854.837367 -854.511645 -854.018385 TotalEnergy TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark -853.629852 -853.287229 -853.22609 -853.592787 -854.216712 test -853.629851 -853.287228 -853.22609 -853.592789 -854.216713 TotalEnergy TotalEnergy d d d d d d d d f f f benchmark -854.571271 -854.531135 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test -854.57127 -854.531133 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 f f f f f p p p p p p p p s s benchmark 0.0 0.0 0.0 0.0 0.0 2.64 2.63 2.66 2.63 2.63 2.62 2.65 2.65 1.37 1.36 test 0.0 0.0 0.0 0.0 0.0 2.64 2.63 2.66 2.63 2.63 2.62 2.65 2.65 1.37 1.36 s s s s s s benchmark 1.35 1.36 1.36 1.38 1.35 1.35 test 1.35 1.36 1.36 1.38 1.35 1.35 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si8-md-NVE-extrapm.param .param) 2> test.err.141216.inp=Si8-md-NVE-extrapm.param >&2 && mv $(basename Si8-md-NVE-extrapm.param .param).castep test.out.141216.inp=Si8-md-NVE-extrapm.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-md-NVE-extrapm.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-md-NVE-extrapm.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD. Passed. Charge Charge Charge Charge Charge Charge Charge Charge Energy benchmark -0.0 0.0 -0.0 0.0 0.01 0.0 -0.0 -0.0 -855.46111436 test -0.0 0.0 -0.0 0.0 0.01 0.0 -0.0 -0.0 -855.46111436 Energy Energy Energy Energy Energy benchmark -855.4600958 -855.4646088 -855.47441085 -855.48853731 -855.50542005 test -855.46009581 -855.4646088 -855.47441094 -855.48853725 -855.50541985 Energy Energy Energy Energy Energy benchmark -855.52313544 -855.53975595 -855.55383179 -855.56444071 -855.57101477 test -855.52313524 -855.53975592 -855.55383221 -855.56444173 -855.57101641 Force Force Force Force Force Force Force benchmark -0.24424 -0.33045 0.32248 0.3792 0.32246 -0.98588 0.31346 test -0.24425 -0.33045 0.32248 0.37919 0.32244 -0.9859 0.31347 Force Force Force Force Force Force Force benchmark 0.33994 -1.16078 -0.26764 -0.23554 -0.24212 -0.84913 -0.08911 test 0.33995 -1.16077 -0.26764 -0.23553 -0.24211 -0.84913 -0.08912 Force Force Force Force Force Force Force benchmark 0.55066 0.58406 0.05749 0.5059 0.15433 -0.58676 0.5394 test 0.55065 0.58406 0.0575 0.5059 0.15432 -0.58676 0.53942 Force Force Force Force Force Force Force benchmark -0.07004 0.52196 0.47033 -0.24252 -0.25647 0.41878 0.49293 test -0.07003 0.52197 0.47034 -0.24252 -0.25647 0.41878 0.49293 Force Force Force Force Force Force Force benchmark 0.35714 -1.04125 0.28287 0.43199 -1.12614 -0.21017 -0.30755 test 0.35714 -1.04124 0.28287 0.43199 -1.12614 -0.21017 -0.30755 Force Force Force Force Force Force Force benchmark -0.20273 -0.93636 -0.11591 0.63006 0.52217 0.04838 0.45663 test -0.20273 -0.93636 -0.11591 0.63006 0.52217 0.04838 0.45663 Force Force Force Force Force Force Force benchmark 0.11035 -0.64048 0.49338 -0.01928 0.4829 0.37128 -0.23655 test 0.11035 -0.64047 0.49338 -0.01928 0.4829 0.37128 -0.23655 Force Force Force Force Force Force Force benchmark -0.17613 0.5088 0.58788 0.37653 -1.06634 0.23511 0.51183 test -0.17612 0.5088 0.58789 0.37653 -1.06634 0.23511 0.51185 Force Force Force Force Force Force Force benchmark -1.05444 -0.14644 -0.37474 -0.14771 -0.99735 -0.13235 0.68757 test -1.05444 -0.14643 -0.37475 -0.14771 -0.99735 -0.13234 0.68757 Force Force Force Force Force Force Force benchmark 0.45545 0.03812 0.39092 0.0711 -0.67382 0.42928 0.03079 test 0.45544 0.03811 0.39092 0.0711 -0.67382 0.42928 0.03078 Force Force Force Force Force Force Force benchmark 0.43056 0.25192 -0.22601 -0.09171 0.58879 0.66012 0.37636 test 0.43055 0.25192 -0.22602 -0.0917 0.5888 0.66009 0.37634 Force Force Force Force Force Force Force benchmark -1.05694 0.1684 0.57854 -0.94571 -0.07785 -0.43838 -0.07782 test -1.05693 0.16843 0.57854 -0.94569 -0.07782 -0.4384 -0.07781 Force Force Force Force Force Force Force benchmark -1.02692 -0.13528 0.72017 0.38598 0.02781 0.31089 0.03565 test -1.02692 -0.13527 0.72013 0.38597 0.02783 0.3109 0.03566 Force Force Force Force Force Force Force benchmark -0.68403 0.34933 0.08063 0.3667 0.11128 -0.21101 -0.00654 test -0.68403 0.34929 0.08061 0.36669 0.11131 -0.21101 -0.00656 Force Force Force Force Force Force Force benchmark 0.65598 0.70809 0.35508 -1.01195 0.08415 0.63218 -0.80356 test 0.65599 0.70809 0.35507 -1.01192 0.08415 0.63218 -0.80355 Force Force Force Force Force Force Force benchmark -0.00641 -0.49918 0.00414 -1.02319 -0.12395 0.72726 0.3157 test -0.00642 -0.49917 0.00413 -1.02319 -0.12395 0.72727 0.3157 Force Force Force Force Force Force Force benchmark 0.01852 0.21994 0.00175 -0.6705 0.25635 0.13093 0.29439 test 0.01852 0.21992 0.00174 -0.6705 0.25633 0.13093 0.2944 Force Force Force Force Force Force Force benchmark -0.04816 -0.19063 0.07768 0.70738 0.73125 0.31209 -0.93146 test -0.04815 -0.19063 0.07772 0.7074 0.73125 0.31208 -0.93145 Force Force Force Force Force Force Force benchmark -0.01626 0.67228 -0.6309 0.06635 -0.55687 0.09626 -0.98437 test -0.01628 0.67231 -0.63087 0.06638 -0.5569 0.09632 -0.98435 Force Force Force Force Force Force Force benchmark -0.09862 0.70813 0.24514 0.01092 0.12097 -0.03336 -0.63304 test -0.09863 0.70811 0.24512 0.0109 0.12096 -0.03338 -0.63307 Force Force Force Force Force Force Force benchmark 0.15293 0.18189 0.21558 -0.2233 -0.16457 0.15859 0.74053 test 0.1529 0.18188 0.2156 -0.22337 -0.16458 0.15858 0.74052 Force Force Force Force Force Force Force benchmark 0.73083 0.24994 -0.81949 -0.12753 0.69848 -0.43483 0.13801 test 0.73084 0.24995 -0.81949 -0.12754 0.69849 -0.43482 0.138 Force Force Force Force Force Force Force benchmark -0.61005 0.19462 -0.91248 -0.06194 0.6643 0.17485 0.00546 test -0.61005 0.19461 -0.91248 -0.06195 0.66431 0.17485 0.00544 Force Force Force Force Force Force Force benchmark 0.01785 -0.07217 -0.57434 0.04297 0.23307 0.13387 -0.40594 test 0.01784 -0.07216 -0.57434 0.04299 0.23305 0.13387 -0.40594 Force Force Force Force Force Force Force benchmark -0.13174 0.23555 0.75211 0.70782 0.17159 -0.68052 -0.24415 test -0.13174 0.23559 0.75211 0.70786 0.17161 -0.68049 -0.24414 Force Force Force Force Force Force Force benchmark 0.70893 -0.22166 0.20648 -0.65572 0.29601 -0.80913 -0.01703 test 0.70894 -0.22164 0.2065 -0.65572 0.29602 -0.80913 -0.01703 Force Force Force Force Force Force Force benchmark 0.59677 0.1039 0.00197 -0.0865 -0.11609 -0.49684 -0.06951 test 0.59676 0.10386 0.00194 -0.08652 -0.11609 -0.49683 -0.0695 Force Force Force Force Force Force Force benchmark 0.28291 0.05154 -0.5867 -0.09449 0.30547 0.73728 0.66227 test 0.28288 0.05151 -0.58674 -0.09447 0.30546 0.73727 0.66227 Force Force Force Force Force Force Force benchmark 0.08035 -0.52377 -0.36041 0.69962 -0.00264 0.26683 -0.69243 test 0.08036 -0.52378 -0.36041 0.69961 -0.00267 0.26683 -0.6924 Force Force Force Force Force Force Force benchmark 0.39262 -0.66991 0.03354 0.50788 0.0294 -0.0011 -0.18306 test 0.3926 -0.66993 0.03352 0.5079 0.0294 -0.00109 -0.18306 Force Force Force Force Force Force Force benchmark -0.16082 -0.39554 -0.18167 0.32713 -0.02991 -0.74664 -0.04849 test -0.16081 -0.39554 -0.18164 0.32712 -0.02992 -0.74662 -0.0485 Force Force Force Force Force Force Force benchmark 0.37207 0.69809 0.59909 -0.01473 -0.35308 -0.46408 0.67087 test 0.37203 0.69808 0.59909 -0.01474 -0.35306 -0.46412 0.67086 Force Force Force Force Force Force Force benchmark 0.21713 0.3206 -0.71188 0.48525 -0.51603 0.08367 0.40172 test 0.21715 0.32058 -0.71189 0.48523 -0.51601 0.0837 0.40172 Force Force Force Force Force Force Force benchmark -0.04752 -0.00303 -0.27952 -0.2098 -0.29287 -0.28525 0.36623 test -0.04749 -0.00301 -0.27953 -0.20979 -0.29287 -0.28523 0.36623 Force Force Force Force Force Force Force benchmark -0.1041 -0.88434 0.00331 0.4331 0.64345 0.51907 -0.10156 test -0.10407 -0.88436 0.00331 0.43309 0.64343 0.51907 -0.10155 Force Force Force Force Force Force Force benchmark -0.17506 -0.53743 0.61879 0.42662 0.36176 -0.71292 0.56678 test -0.17508 -0.53745 0.61879 0.42662 0.36174 -0.71293 0.56677 Force Force Force Force Force Force Force benchmark -0.34859 0.12598 0.28 -0.13049 -0.00672 -0.37037 -0.26322 test -0.34858 0.12598 0.28002 -0.13048 -0.00673 -0.37036 -0.26322 Force Force Force Force Force Force Force benchmark -0.18786 -0.37822 0.39559 -0.16881 -0.99321 0.00331 0.4331 test -0.18786 -0.37819 0.39562 -0.1688 -0.9932 0.00331 0.43309 Force Force Force Force Force Force Force benchmark 0.64345 0.51907 -0.10156 -0.17506 -0.53743 0.61879 0.42662 test 0.64343 0.51907 -0.10155 -0.17508 -0.53745 0.61879 0.42662 Force Force Force Force Force Force Force benchmark 0.36176 -0.71292 0.56678 -0.34859 0.12598 0.28 -0.13049 test 0.36174 -0.71293 0.56677 -0.34858 0.12598 0.28002 -0.13048 Force Force Force Force Force Force Force benchmark -0.00672 -0.37037 -0.26322 -0.18786 -0.37822 0.39559 -0.16881 test -0.00673 -0.37036 -0.26322 -0.18786 -0.37819 0.39562 -0.1688 Force FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -0.99321 -855.46457838 -855.46354152 -855.46789801 -855.4774228 test -0.9932 -855.46457838 -855.46354153 -855.46789802 -855.47742283 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -855.49119611 -855.50770984 -855.52510599 -855.54150963 -855.55551577 test -855.49119603 -855.50770963 -855.52510581 -855.54150963 -855.5555162 FreeEnergy FreeEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -855.56618611 -855.57294271 -854.776739 -854.778319 -854.781417 test -855.56618712 -855.57294433 -854.776739 -854.778319 -854.781417 HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -854.785945 -854.791754 -854.798643 -854.806352 -854.814564 test -854.785945 -854.791754 -854.798644 -854.806355 -854.814567 HamiltEnergy HamiltEnergy HamiltEnergy Identity_Diff Ion Ion Ion Ion benchmark -854.823091 -854.831708 -854.839917 0.0 1.0 2.0 3.0 4.0 test -854.823094 -854.831711 -854.83992 0.0 1.0 2.0 3.0 4.0 Ion Ion Ion Ion KineticEnergy KineticEnergy KineticEnergy benchmark 5.0 6.0 7.0 8.0 0.687839 0.685222 0.686481 test 5.0 6.0 7.0 8.0 0.687839 0.685222 0.686481 KineticEnergy KineticEnergy KineticEnergy KineticEnergy KineticEnergy benchmark 0.691478 0.699442 0.709067 0.718754 0.726945 test 0.691478 0.699442 0.709065 0.718751 0.726942 KineticEnergy KineticEnergy KineticEnergy PS_Energy PotentialEnergy benchmark 0.732425 0.734478 0.733026 -101.0726 -855.464578 test 0.732422 0.734476 0.733024 -101.0726 -855.464578 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.463542 -855.467898 -855.477423 -855.491196 test -855.463542 -855.467898 -855.477423 -855.491196 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.50771 -855.525106 -855.54151 -855.555516 test -855.50771 -855.525106 -855.54151 -855.555516 PotentialEnergy PotentialEnergy Pseudo Species Species Species Species benchmark -855.566186 -855.572943 Si Si Si Si Si test -855.566187 -855.572944 Si Si Si Si Si Species Species Species Species Temperature Temperature Temperature benchmark Si Si Si Si 665.170048 662.639724 663.856711 test Si Si Si Si 665.170048 662.639722 663.856601 Temperature Temperature Temperature Temperature Temperature benchmark 668.689297 676.391121 685.698155 695.065789 702.987644 test 668.68907 676.390901 685.696861 695.063431 702.984786 Temperature Temperature Temperature Total Total Total Total Total benchmark 708.286214 710.272382 708.867894 4.0 4.0 4.0 4.0 3.99 test 708.283544 710.270299 708.865984 4.0 4.0 4.0 4.0 3.99 Total Total Total TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark 4.0 4.0 4.0 -854.776739 -854.778319 -854.781417 -854.785945 test 4.0 4.0 4.0 -854.776739 -854.778319 -854.781417 -854.785945 TotalEnergy TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark -854.791754 -854.798643 -854.806352 -854.814564 -854.823091 test -854.791754 -854.798644 -854.806355 -854.814567 -854.823094 TotalEnergy TotalEnergy d d d d d d d d f f f benchmark -854.831708 -854.839917 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test -854.831711 -854.83992 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 f f f f f p p p p p p p p s s benchmark 0.0 0.0 0.0 0.0 0.0 2.64 2.64 2.65 2.64 2.64 2.62 2.65 2.65 1.36 1.36 test 0.0 0.0 0.0 0.0 0.0 2.64 2.63 2.65 2.63 2.64 2.62 2.65 2.65 1.36 1.36 s s s s s s benchmark 1.35 1.36 1.36 1.37 1.35 1.36 test 1.35 1.36 1.36 1.37 1.35 1.36 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si8-md-NVE.param .param) 2> test.err.141216.inp=Si8-md-NVE.param >&2 && mv $(basename Si8-md-NVE.param .param).castep test.out.141216.inp=Si8-md-NVE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-md-NVE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-md-NVE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD. Passed. Charge Charge Charge Charge Charge Charge Charge Charge Energy benchmark -0.0 0.0 -0.0 0.0 0.01 0.0 -0.0 -0.0 -855.46111436 test -0.0 0.0 -0.0 0.0 0.01 0.0 -0.0 -0.01 -855.46111436 Energy Energy Energy Energy Energy benchmark -855.4600958 -855.4646088 -855.47441066 -855.48853866 -855.5054218 test -855.46009581 -855.4646088 -855.47441067 -855.48853875 -855.50542191 Energy Energy Energy Energy Energy benchmark -855.52313839 -855.53975816 -855.55383283 -855.56443823 -855.57100856 test -855.52313858 -855.53975839 -855.55383309 -855.5644385 -855.57100886 Force Force Force Force Force Force Force benchmark -0.24424 -0.33045 0.32248 0.3792 0.32246 -0.98588 0.31346 test -0.24425 -0.33045 0.32248 0.37919 0.32244 -0.9859 0.31347 Force Force Force Force Force Force Force benchmark 0.33994 -1.16078 -0.26764 -0.23554 -0.24212 -0.84913 -0.08911 test 0.33995 -1.16077 -0.26764 -0.23553 -0.24211 -0.84913 -0.08912 Force Force Force Force Force Force Force benchmark 0.55066 0.58406 0.05749 0.5059 0.15433 -0.58676 0.5394 test 0.55065 0.58406 0.0575 0.5059 0.15432 -0.58676 0.53942 Force Force Force Force Force Force Force benchmark -0.07004 0.52196 0.47033 -0.24252 -0.25647 0.41878 0.49293 test -0.07003 0.52197 0.47034 -0.24252 -0.25647 0.41878 0.49293 Force Force Force Force Force Force Force benchmark 0.35714 -1.04125 0.28287 0.43199 -1.12614 -0.21017 -0.30755 test 0.35714 -1.04124 0.28287 0.43199 -1.12614 -0.21017 -0.30755 Force Force Force Force Force Force Force benchmark -0.20273 -0.93636 -0.11591 0.63006 0.52217 0.04838 0.45663 test -0.20273 -0.93636 -0.11591 0.63006 0.52217 0.04838 0.45663 Force Force Force Force Force Force Force benchmark 0.11035 -0.64048 0.49338 -0.01928 0.4829 0.37128 -0.23655 test 0.11035 -0.64047 0.49338 -0.01928 0.4829 0.37128 -0.23655 Force Force Force Force Force Force Force benchmark -0.17613 0.5088 0.58788 0.37653 -1.06634 0.23511 0.51183 test -0.17612 0.5088 0.58789 0.37653 -1.06634 0.23511 0.51185 Force Force Force Force Force Force Force benchmark -1.05444 -0.14644 -0.37474 -0.14771 -0.99735 -0.13235 0.68757 test -1.05444 -0.14643 -0.37475 -0.14771 -0.99735 -0.13234 0.68757 Force Force Force Force Force Force Force benchmark 0.45545 0.03812 0.39092 0.0711 -0.67382 0.42928 0.03079 test 0.45544 0.03811 0.39092 0.0711 -0.67382 0.42928 0.03078 Force Force Force Force Force Force Force benchmark 0.43056 0.25192 -0.22609 -0.09187 0.58879 0.66012 0.37645 test 0.43055 0.25192 -0.22609 -0.09187 0.5888 0.66012 0.37646 Force Force Force Force Force Force Force benchmark -1.05707 0.16866 0.57857 -0.94602 -0.07797 -0.43834 -0.07804 test -1.05708 0.16867 0.57857 -0.94604 -0.07796 -0.43834 -0.07802 Force Force Force Force Force Force Force benchmark -1.0271 -0.13536 0.7203 0.3861 0.02784 0.311 0.03568 test -1.02712 -0.13535 0.7203 0.38609 0.02783 0.311 0.03568 Force Force Force Force Force Force Force benchmark -0.68418 0.34946 0.0806 0.36688 0.11158 -0.211 -0.00653 test -0.68418 0.34945 0.08061 0.36689 0.1116 -0.211 -0.00653 Force Force Force Force Force Force Force benchmark 0.65598 0.70808 0.35506 -1.01195 0.08413 0.63217 -0.80355 test 0.65599 0.70808 0.35507 -1.01193 0.08413 0.63219 -0.80355 Force Force Force Force Force Force Force benchmark -0.00641 -0.49916 0.00414 -1.02318 -0.12395 0.72726 0.3157 test -0.00641 -0.49917 0.00413 -1.02318 -0.12395 0.72726 0.31569 Force Force Force Force Force Force Force benchmark 0.01852 0.21994 0.00174 -0.6705 0.25634 0.13094 0.29438 test 0.01852 0.21993 0.00176 -0.67049 0.25633 0.13093 0.29437 Force Force Force Force Force Force Force benchmark -0.04816 -0.19073 0.07755 0.70751 0.73138 0.31225 -0.93163 test -0.04815 -0.19073 0.07756 0.70751 0.73136 0.31225 -0.93165 Force Force Force Force Force Force Force benchmark -0.0161 0.67238 -0.63115 0.0663 -0.55693 0.09612 -0.98461 test -0.0161 0.67238 -0.63114 0.0663 -0.55692 0.09613 -0.98462 Force Force Force Force Force Force Force benchmark -0.09873 0.70828 0.2452 0.01093 0.12104 -0.03337 -0.63321 test -0.09872 0.70828 0.24521 0.01093 0.12105 -0.03336 -0.63322 Force Force Force Force Force Force Force benchmark 0.15297 0.18193 0.21575 -0.22314 -0.16456 0.1586 0.74052 test 0.15295 0.18193 0.21574 -0.22314 -0.16456 0.1586 0.74053 Force Force Force Force Force Force Force benchmark 0.73082 0.24991 -0.81948 -0.12758 0.69848 -0.43478 0.13802 test 0.73081 0.24992 -0.81947 -0.12758 0.69848 -0.43477 0.13804 Force Force Force Force Force Force Force benchmark -0.61005 0.19464 -0.91245 -0.06194 0.66428 0.17484 0.00546 test -0.61005 0.19464 -0.91246 -0.06194 0.66427 0.17485 0.00546 Force Force Force Force Force Force Force benchmark 0.01784 -0.07216 -0.57431 0.04295 0.23307 0.13385 -0.40596 test 0.01784 -0.07216 -0.57432 0.04294 0.23306 0.13385 -0.40597 Force Force Force Force Force Force Force benchmark -0.13185 0.23546 0.75232 0.70798 0.17174 -0.68068 -0.24404 test -0.13186 0.23545 0.75232 0.70798 0.17174 -0.68067 -0.24403 Force Force Force Force Force Force Force benchmark 0.70907 -0.22184 0.20648 -0.65579 0.29594 -0.80938 -0.01712 test 0.70907 -0.22184 0.20648 -0.65579 0.29593 -0.80938 -0.01712 Force Force Force Force Force Force Force benchmark 0.59694 0.10395 0.00198 -0.08645 -0.11611 -0.49697 -0.06955 test 0.59694 0.10395 0.00198 -0.08645 -0.1161 -0.49697 -0.06956 Force Force Force Force Force Force Force benchmark 0.28297 0.05164 -0.58666 -0.09445 0.30549 0.73727 0.66224 test 0.28297 0.05164 -0.58666 -0.09446 0.30547 0.73727 0.66223 Force Force Force Force Force Force Force benchmark 0.08031 -0.5237 -0.36047 0.69962 -0.00258 0.26686 -0.6924 test 0.08031 -0.52369 -0.36047 0.6996 -0.00256 0.26685 -0.69241 Force Force Force Force Force Force Force benchmark 0.39266 -0.66987 0.03355 0.50784 0.02938 -0.0011 -0.1831 test 0.39267 -0.66985 0.03356 0.50785 0.02939 -0.0011 -0.18312 Force Force Force Force Force Force Force benchmark -0.16081 -0.39549 -0.18171 0.32712 -0.02998 -0.74669 -0.04861 test -0.16081 -0.39548 -0.18172 0.32712 -0.02995 -0.7467 -0.04861 Force Force Force Force Force Force Force benchmark 0.37202 0.69825 0.59924 -0.01471 -0.35312 -0.46419 0.67102 test 0.37203 0.69826 0.59923 -0.01471 -0.35311 -0.46418 0.671 Force Force Force Force Force Force Force benchmark 0.21719 0.3207 -0.71199 0.4853 -0.51616 0.08365 0.4018 test 0.21719 0.32071 -0.71199 0.48531 -0.51615 0.08365 0.4018 Force Force Force Force Force Force Force benchmark -0.0475 -0.00303 -0.2795 -0.20985 -0.29287 -0.28541 0.36637 test -0.0475 -0.00302 -0.27951 -0.20986 -0.29287 -0.28543 0.36637 Force Force Force Force Force Force Force benchmark -0.1041 -0.88451 0.00335 0.43314 0.64342 0.51902 -0.10163 test -0.10409 -0.8845 0.00335 0.43314 0.64344 0.51902 -0.10163 Force Force Force Force Force Force Force benchmark -0.17496 -0.53751 0.61878 0.42675 0.36178 -0.71293 0.56685 test -0.17497 -0.53752 0.61878 0.42672 0.36177 -0.71292 0.56684 Force Force Force Force Force Force Force benchmark -0.3485 0.12601 0.27994 -0.13052 -0.00673 -0.37043 -0.26321 test -0.3485 0.12601 0.27994 -0.13051 -0.00672 -0.37041 -0.26322 Force Force Force Force Force Force Force benchmark -0.18776 -0.37826 0.39559 -0.16889 -0.9933 0.00335 0.43314 test -0.18776 -0.37827 0.3956 -0.1689 -0.99329 0.00335 0.43314 Force Force Force Force Force Force Force benchmark 0.64342 0.51902 -0.10163 -0.17496 -0.53751 0.61878 0.42675 test 0.64344 0.51902 -0.10163 -0.17497 -0.53752 0.61878 0.42672 Force Force Force Force Force Force Force benchmark 0.36178 -0.71293 0.56685 -0.3485 0.12601 0.27994 -0.13052 test 0.36177 -0.71292 0.56684 -0.3485 0.12601 0.27994 -0.13051 Force Force Force Force Force Force Force benchmark -0.00673 -0.37043 -0.26321 -0.18776 -0.37826 0.39559 -0.16889 test -0.00672 -0.37041 -0.26322 -0.18776 -0.37827 0.3956 -0.1689 Force FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -0.9933 -855.46457838 -855.46354152 -855.46789801 -855.47742285 test -0.99329 -855.46457838 -855.46354153 -855.46789802 -855.47742287 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -855.49119745 -855.50771177 -855.52510891 -855.54151196 -855.55551684 test -855.49119752 -855.50771189 -855.52510909 -855.54151218 -855.55551709 FreeEnergy FreeEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -855.56618397 -855.57293669 -854.776739 -854.778319 -854.781417 test -855.56618425 -855.572937 -854.776739 -854.778319 -854.781417 HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -854.78594 -854.791743 -854.798628 -854.806332 -854.814539 test -854.78594 -854.791743 -854.798628 -854.806333 -854.814539 HamiltEnergy HamiltEnergy HamiltEnergy Identity_Diff Ion Ion Ion Ion benchmark -854.82306 -854.831673 -854.83988 0.0 1.0 2.0 3.0 4.0 test -854.82306 -854.831674 -854.83988 0.0 1.0 2.0 3.0 4.0 Ion Ion Ion Ion KineticEnergy KineticEnergy KineticEnergy benchmark 5.0 6.0 7.0 8.0 0.687839 0.685222 0.686481 test 5.0 6.0 7.0 8.0 0.687839 0.685222 0.686481 KineticEnergy KineticEnergy KineticEnergy KineticEnergy KineticEnergy benchmark 0.691483 0.699454 0.709084 0.718776 0.726973 test 0.691483 0.699454 0.709084 0.718776 0.726973 KineticEnergy KineticEnergy KineticEnergy PS_Energy PotentialEnergy benchmark 0.732457 0.734511 0.733057 -101.0726 -855.464578 test 0.732457 0.73451 0.733057 -101.0726 -855.464578 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.463542 -855.467898 -855.477423 -855.491197 test -855.463542 -855.467898 -855.477423 -855.491198 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.507712 -855.525109 -855.541512 -855.555517 test -855.507712 -855.525109 -855.541512 -855.555517 PotentialEnergy PotentialEnergy Pseudo Species Species Species Species benchmark -855.566184 -855.572937 Si Si Si Si Si test -855.566184 -855.572937 Si Si Si Si Si Species Species Species Species Temperature Temperature Temperature benchmark Si Si Si Si 665.170048 662.639724 663.856711 test Si Si Si Si 665.170048 662.639722 663.856601 Temperature Temperature Temperature Temperature Temperature benchmark 668.694238 676.402351 685.714658 695.087951 703.014564 test 668.694107 676.402412 685.714766 695.087898 703.014511 Temperature Temperature Temperature Total Total Total Total Total benchmark 708.317507 710.303497 708.897856 4.0 4.0 4.0 4.0 3.99 test 708.317482 710.30319 708.897739 4.0 4.0 4.0 4.0 3.99 Total Total Total TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark 4.0 4.0 4.0 -854.776739 -854.778319 -854.781417 -854.78594 test 4.0 4.0 4.01 -854.776739 -854.778319 -854.781417 -854.78594 TotalEnergy TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark -854.791743 -854.798628 -854.806332 -854.814539 -854.82306 test -854.791743 -854.798628 -854.806333 -854.814539 -854.82306 TotalEnergy TotalEnergy d d d d d d d d f f f benchmark -854.831673 -854.83988 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test -854.831674 -854.83988 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 f f f f f p p p p p p p p s s benchmark 0.0 0.0 0.0 0.0 0.0 2.64 2.64 2.65 2.64 2.64 2.62 2.65 2.65 1.36 1.36 test 0.0 0.0 0.0 0.0 0.0 2.64 2.64 2.65 2.64 2.64 2.62 2.65 2.65 1.36 1.36 s s s s s s benchmark 1.35 1.36 1.36 1.37 1.35 1.36 test 1.35 1.36 1.36 1.37 1.35 1.36 Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si8-md-NVT-Langevin.param .param) 2> test.err.141216.inp=Si8-md-NVT-Langevin.param >&2 && mv $(basename Si8-md-NVT-Langevin.param .param).castep test.out.141216.inp=Si8-md-NVT-Langevin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD-Serial Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si8-md-NVT-HooverLangevin.param .param) 2> test.err.141216.inp=Si8-md-NVT-HooverLangevin.param >&2 && mv $(basename Si8-md-NVT-HooverLangevin.param .param).castep test.out.141216.inp=Si8-md-NVT-HooverLangevin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD-Serial Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-md-NVT-Langevin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD-Serial. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-md-NVT-Langevin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD-Serial. Passed. Charge Charge Charge Charge Charge Charge Charge Charge Energy benchmark -0.0 -0.0 -0.0 0.01 0.01 0.0 0.0 -0.01 -855.46111436 test -0.0 -0.0 -0.0 0.01 0.01 0.0 0.0 -0.01 -855.46111436 Energy Energy Energy Energy Energy benchmark -855.46010896 -855.46387579 -855.47389805 -855.4759955 -855.47399825 test -855.46010896 -855.46387578 -855.47389806 -855.47599544 -855.47399821 Energy Energy Energy Energy Energy benchmark -855.48130018 -855.47983582 -855.4737005 -855.46427879 -855.46677459 test -855.48130006 -855.47983555 -855.47369995 -855.46427798 -855.46677338 Force Force Force Force Force Force Force benchmark -0.24424 -0.33045 0.32248 0.3792 0.32246 -0.98588 0.31346 test -0.24424 -0.33045 0.32248 0.3792 0.32246 -0.98588 0.31346 Force Force Force Force Force Force Force benchmark 0.33994 -1.16078 -0.26764 -0.23554 -0.24212 -0.84913 -0.08911 test 0.33994 -1.16078 -0.26764 -0.23554 -0.24212 -0.84913 -0.08911 Force Force Force Force Force Force Force benchmark 0.55066 0.58406 0.05749 0.5059 0.15433 -0.58676 0.5394 test 0.55066 0.58406 0.05749 0.5059 0.15433 -0.58676 0.5394 Force Force Force Force Force Force Force benchmark -0.07004 0.52196 0.47033 -0.24253 -0.25684 0.4183 0.49236 test -0.07004 0.52196 0.47033 -0.24253 -0.25684 0.4183 0.49236 Force Force Force Force Force Force Force benchmark 0.35696 -1.04096 0.28303 0.43153 -1.12632 -0.21046 -0.30719 test 0.35696 -1.04096 0.28303 0.43153 -1.12632 -0.21046 -0.30719 Force Force Force Force Force Force Force benchmark -0.20294 -0.93591 -0.11578 0.62966 0.52247 0.04843 0.45687 test -0.20294 -0.93591 -0.11578 0.62966 0.52247 0.04843 0.45687 Force Force Force Force Force Force Force benchmark 0.11057 -0.6402 0.49361 -0.01953 0.4831 0.37178 -0.17727 test 0.11057 -0.6402 0.49361 -0.01953 0.4831 0.37178 -0.17728 Force Force Force Force Force Force Force benchmark -0.13299 0.45033 0.60006 0.37492 -1.06137 0.27602 0.5535 test -0.13299 0.45032 0.60005 0.37492 -1.06136 0.27601 0.55349 Force Force Force Force Force Force Force benchmark -1.02539 -0.13961 -0.33791 -0.16792 -1.05616 -0.18823 0.70774 test -1.02539 -0.13961 -0.33791 -0.16793 -1.05615 -0.18824 0.70775 Force Force Force Force Force Force Force benchmark 0.46082 -0.00051 0.35428 0.08199 -0.6731 0.49869 -0.04584 test 0.46083 -0.00052 0.35428 0.082 -0.67308 0.4987 -0.04584 Force Force Force Force Force Force Force benchmark 0.40433 0.24364 -0.10475 -0.00096 0.51406 0.66688 0.39855 test 0.40432 0.24364 -0.10474 -0.00095 0.51406 0.66687 0.39855 Force Force Force Force Force Force Force benchmark -1.05268 0.23459 0.66149 -0.84095 -0.03461 -0.38437 -0.11256 test -1.05269 0.23457 0.66147 -0.84096 -0.0346 -0.38437 -0.11256 Force Force Force Force Force Force Force benchmark -1.16545 -0.23049 0.75379 0.37222 -0.06288 0.20431 0.05833 test -1.16545 -0.23049 0.75378 0.37223 -0.06287 0.20432 0.05832 Force Force Force Force Force Force Force benchmark -0.67067 0.45357 -0.02721 0.28933 0.08046 -0.01306 0.13374 test -0.67067 0.45356 -0.0272 0.28933 0.08048 -0.01308 0.13375 Force Force Force Force Force Force Force benchmark 0.56404 0.72424 0.46394 -1.07198 0.13908 0.80372 -0.68002 test 0.56404 0.72424 0.46396 -1.07198 0.13908 0.80372 -0.68005 Force Force Force Force Force Force Force benchmark 0.08438 -0.39093 -0.03458 -1.2412 -0.28342 0.81476 0.28899 test 0.08436 -0.39092 -0.03459 -1.2412 -0.28344 0.81476 0.289 Force Force Force Force Force Force Force benchmark -0.16625 0.07921 0.00102 -0.6719 0.42539 0.01655 0.11111 test -0.16626 0.07922 0.00102 -0.67189 0.4254 0.01657 0.11109 Force Force Force Force Force Force Force benchmark -0.09682 0.03552 0.31124 0.63758 0.70994 0.5232 -1.02372 test -0.0968 0.03551 0.31125 0.63759 0.70994 0.5232 -1.02373 Force Force Force Force Force Force Force benchmark 0.02823 0.99056 -0.45915 0.15163 -0.41746 0.0462 -1.26237 test 0.02821 0.99056 -0.45916 0.15162 -0.41744 0.0462 -1.26235 Force Force Force Force Force Force Force benchmark -0.33747 0.82886 0.22954 -0.27083 -0.12135 -0.03211 -0.71532 test -0.33746 0.82885 0.22955 -0.27083 -0.12134 -0.03211 -0.71532 Force Force Force Force Force Force Force benchmark 0.39078 0.13963 -0.08393 -0.29919 0.12579 0.41827 0.63385 test 0.39079 0.13964 -0.08394 -0.29919 0.1258 0.41828 0.63385 Force Force Force Force Force Force Force benchmark 0.6657 0.4977 -0.93599 -0.14949 1.10827 -0.16347 0.19784 test 0.66568 0.49769 -0.93599 -0.14949 1.10827 -0.16346 0.19785 Force Force Force Force Force Force Force benchmark -0.4623 0.18524 -1.20584 -0.3746 0.76225 0.19135 -0.32578 test -0.46229 0.18527 -1.20584 -0.3746 0.76222 0.19135 -0.32578 Force Force Force Force Force Force Force benchmark -0.30149 -0.0615 -0.59348 0.32136 0.23615 -0.26808 -0.50175 test -0.30149 -0.0615 -0.59348 0.32134 0.23615 -0.26809 -0.50175 Force Force Force Force Force Force Force benchmark 0.21361 0.53954 0.5879 0.67347 0.4643 -0.84886 -0.31529 test 0.21361 0.53954 0.58791 0.67348 0.4643 -0.84885 -0.31527 Force Force Force Force Force Force Force benchmark 1.24912 0.1496 0.20183 -0.46313 0.279 -1.13452 -0.46343 test 1.2491 0.14959 0.20183 -0.46311 0.27899 -1.13453 -0.46343 Force Force Force Force Force Force Force benchmark 0.67954 0.10859 -0.3618 -0.4412 -0.10382 -0.52396 0.26451 test 0.67954 0.10859 -0.36181 -0.44119 -0.10382 -0.52395 0.2645 Force Force Force Force Force Force Force benchmark 0.35611 -0.44066 -0.67049 0.34765 0.61868 0.48486 0.66866 test 0.35611 -0.44065 -0.67049 0.34767 0.61868 0.48486 0.66865 Force Force Force Force Force Force Force benchmark 0.40701 -0.71913 -0.46579 1.34333 0.46356 0.21935 -0.50144 test 0.407 -0.71913 -0.46579 1.34333 0.46356 0.21936 -0.50145 Force Force Force Force Force Force Force benchmark 0.36749 -1.05643 -0.50081 0.59916 0.033 -0.37323 -0.62055 test 0.36749 -1.05643 -0.50081 0.59917 0.03299 -0.37322 -0.62056 Force Force Force Force Force Force Force benchmark -0.19276 -0.40618 0.23777 0.44631 -0.58736 -0.81316 0.41994 test -0.19276 -0.40617 0.23778 0.44632 -0.58735 -0.81317 0.41993 Force Force Force Force Force Force Force benchmark 0.72591 0.43572 0.69707 0.31713 -0.5874 -0.64011 1.41317 test 0.72588 0.43574 0.69709 0.31714 -0.58742 -0.6401 1.41316 Force Force Force Force Force Force Force benchmark 0.72876 0.21392 -0.49124 0.41792 -0.93832 -0.52758 0.51804 test 0.72873 0.21393 -0.49125 0.41791 -0.93832 -0.52759 0.51804 Force Force Force Force Force Force Force benchmark -0.05684 -0.39923 -0.73179 -0.20572 -0.35487 0.16841 0.51005 test -0.05685 -0.39922 -0.73177 -0.20571 -0.35487 0.16842 0.51004 Force Force Force Force Force Force Force benchmark -0.68329 -0.94965 0.48772 0.7539 0.38719 0.77377 0.19859 test -0.68327 -0.94966 0.48772 0.7539 0.38718 0.77376 0.19858 Force Force Force Force Force Force Force benchmark -0.4835 -0.75536 1.39156 0.90862 0.23623 -0.52878 0.50733 test -0.48348 -0.75534 1.39155 0.90864 0.23624 -0.52878 0.50732 Force Force Force Force Force Force Force benchmark -0.82475 -0.50783 0.40818 -0.15951 -0.31899 -0.75928 -0.27146 test -0.82476 -0.50782 0.40819 -0.15953 -0.31896 -0.7593 -0.27147 Force Force Force Force Force Force Force benchmark -0.28196 0.06235 0.51336 -0.7065 -1.03088 -2.36979 2.21791 test -0.28197 0.06234 0.51337 -0.7065 -1.0309 -2.36979 2.2179 Force Force Force Force Force Force Force benchmark -1.293 1.13661 2.46142 1.30026 -0.51296 0.78713 -1.01027 test -1.29301 1.1366 2.46141 1.30028 -0.51294 0.78712 -1.01024 Force Force Force Force Force Force Force benchmark 0.47655 1.61983 -0.48522 2.60776 -0.15301 1.34418 1.09409 test 0.47656 1.61983 -0.48524 2.60775 -0.15299 1.34419 1.09408 Force Force Force Force Force Force Force benchmark -0.53546 0.01872 -0.18725 1.10841 0.66367 0.29472 -1.1194 test -0.53544 0.0187 -0.18726 1.1084 0.66366 0.29473 -1.1194 Force FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -0.32185 -855.46457838 -855.46355469 -855.46733427 -855.47711161 test -0.32187 -855.46457838 -855.46355469 -855.46733427 -855.4771116 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -855.47911272 -855.47686323 -855.48370577 -855.48196023 -855.47561246 test -855.47911267 -855.47686317 -855.48370564 -855.48195993 -855.47561189 FreeEnergy FreeEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -855.46614575 -855.46858516 -854.776739 -854.782385 -854.717127 test -855.46614492 -855.46858394 -854.776739 -854.782385 -854.717127 HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -854.668261 -854.599172 -854.554664 -854.556043 -854.515659 test -854.66826 -854.599172 -854.554662 -854.556042 -854.515657 HamiltEnergy HamiltEnergy HamiltEnergy Identity_Diff Ion Ion Ion Ion benchmark -854.468791 -854.425526 -854.320386 0.0 1.0 2.0 3.0 4.0 test -854.468789 -854.425524 -854.320383 0.0 1.0 2.0 3.0 4.0 Ion Ion Ion Ion KineticEnergy KineticEnergy KineticEnergy benchmark 5.0 6.0 7.0 8.0 0.687839 0.68117 0.750207 test 5.0 6.0 7.0 8.0 0.687839 0.68117 0.750207 KineticEnergy KineticEnergy KineticEnergy KineticEnergy KineticEnergy benchmark 0.808851 0.87994 0.922199 0.927663 0.966302 test 0.808851 0.879941 0.922201 0.927664 0.966303 KineticEnergy KineticEnergy KineticEnergy PS_Energy PotentialEnergy benchmark 1.006821 1.04062 1.148199 -101.0726 -855.464578 test 1.006823 1.040621 1.148201 -101.0726 -855.464578 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.463555 -855.467334 -855.477112 -855.479113 test -855.463555 -855.467334 -855.477112 -855.479113 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.476863 -855.483706 -855.48196 -855.475612 test -855.476863 -855.483706 -855.48196 -855.475612 PotentialEnergy PotentialEnergy Pseudo Species Species Species Species benchmark -855.466146 -855.468585 Si Si Si Si Si test -855.466145 -855.468584 Si Si Si Si Si Species Species Species Species Temperature Temperature Temperature benchmark Si Si Si Si 665.170048 658.720822 725.482711 test Si Si Si Si 665.170048 658.720822 725.482812 Temperature Temperature Temperature Temperature Temperature benchmark 782.193836 850.940447 891.806693 897.089825 934.455493 test 782.19416 850.941148 891.80797 897.090985 934.45686 Temperature Temperature Temperature Total Total Total Total Total benchmark 973.63986 1006.324257 1110.358363 4.0 4.0 4.0 3.99 3.99 test 973.64145 1006.325802 1110.359796 4.0 4.0 4.0 3.99 3.99 Total Total Total TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark 4.0 4.0 4.01 -854.776739 -854.782385 -854.717127 -854.668261 test 4.0 4.0 4.01 -854.776739 -854.782385 -854.717127 -854.66826 TotalEnergy TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark -854.599172 -854.554664 -854.556043 -854.515659 -854.468791 test -854.599172 -854.554662 -854.556042 -854.515657 -854.468789 TotalEnergy TotalEnergy d d d d d d d d f f f benchmark -854.425526 -854.320386 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test -854.425524 -854.320383 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 f f f f f p p p p p p p p s s benchmark 0.0 0.0 0.0 0.0 0.0 2.64 2.65 2.65 2.63 2.63 2.62 2.64 2.66 1.37 1.36 test 0.0 0.0 0.0 0.0 0.0 2.64 2.65 2.65 2.63 2.63 2.62 2.64 2.66 1.37 1.36 s s s s s s benchmark 1.35 1.36 1.36 1.37 1.35 1.35 test 1.35 1.36 1.36 1.37 1.35 1.35 Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-md-NVT-HooverLangevin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD-Serial. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-md-NVT-HooverLangevin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD-Serial. Passed. Charge Charge Charge Charge Charge Charge Charge Charge Energy benchmark -0.0 0.01 -0.01 0.01 0.01 0.0 -0.0 -0.01 -855.46111436 test -0.0 0.01 -0.01 0.01 0.01 0.0 -0.0 -0.01 -855.46111436 Energy Energy Energy Energy Energy benchmark -855.45990441 -855.46345069 -855.46922987 -855.47498268 -855.47961941 test -855.45990441 -855.46345069 -855.46922986 -855.47498272 -855.47961937 Energy Energy Energy Energy Energy benchmark -855.47936455 -855.47089347 -855.45418744 -855.42554351 -855.38336267 test -855.47936445 -855.47089311 -855.45418667 -855.42554214 -855.38336047 Force Force Force Force Force Force Force benchmark -0.24424 -0.33045 0.32248 0.3792 0.32246 -0.98588 0.31346 test -0.24424 -0.33045 0.32248 0.3792 0.32246 -0.98588 0.31346 Force Force Force Force Force Force Force benchmark 0.33994 -1.16078 -0.26764 -0.23554 -0.24212 -0.84913 -0.08911 test 0.33994 -1.16078 -0.26764 -0.23554 -0.24212 -0.84913 -0.08911 Force Force Force Force Force Force Force benchmark 0.55066 0.58406 0.05749 0.5059 0.15433 -0.58676 0.5394 test 0.55066 0.58406 0.05749 0.5059 0.15433 -0.58676 0.5394 Force Force Force Force Force Force Force benchmark -0.07004 0.52196 0.47033 -0.24247 -0.25136 0.42542 0.50084 test -0.07004 0.52196 0.47033 -0.24247 -0.25136 0.42542 0.50084 Force Force Force Force Force Force Force benchmark 0.35967 -1.04528 0.28065 0.43849 -1.12362 -0.20615 -0.31256 test 0.35967 -1.04528 0.28065 0.43849 -1.12362 -0.20615 -0.31256 Force Force Force Force Force Force Force benchmark -0.19989 -0.94255 -0.11781 0.63561 0.51805 0.04775 0.45326 test -0.19989 -0.94255 -0.11781 0.63561 0.51805 0.04775 0.45326 Force Force Force Force Force Force Force benchmark 0.10733 -0.6443 0.49025 -0.0157 0.48013 0.36425 -0.23589 test 0.10733 -0.6443 0.49025 -0.0157 0.48013 0.36425 -0.23588 Force Force Force Force Force Force Force benchmark -0.14813 0.54279 0.62719 0.38787 -1.08404 0.21962 0.54569 test -0.14814 0.54279 0.62719 0.38787 -1.08403 0.21962 0.54568 Force Force Force Force Force Force Force benchmark -1.03475 -0.124 -0.40139 -0.12953 -1.02701 -0.14067 0.71411 test -1.03476 -0.12402 -0.40137 -0.12952 -1.02702 -0.14067 0.71411 Force Force Force Force Force Force Force benchmark 0.43414 0.03474 0.37104 0.05565 -0.69178 0.4108 0.05031 test 0.43414 0.03474 0.37104 0.05564 -0.69178 0.4108 0.05032 Force Force Force Force Force Force Force benchmark 0.41367 0.20958 -0.22484 -0.02734 0.66483 0.74785 0.40042 test 0.41367 0.20959 -0.22483 -0.02733 0.66483 0.74784 0.40042 Force Force Force Force Force Force Force benchmark -1.09437 0.1253 0.65877 -0.89184 -0.02412 -0.50306 -0.03094 test -1.0944 0.1253 0.65876 -0.89184 -0.02411 -0.50304 -0.03091 Force Force Force Force Force Force Force benchmark -1.09251 -0.15166 0.77836 0.34099 0.02048 0.26546 -0.00107 test -1.09251 -0.15166 0.77836 0.341 0.02048 0.26547 -0.00109 Force Force Force Force Force Force Force benchmark -0.72353 0.30584 0.12842 0.3259 0.00265 -0.20932 0.09302 test -0.72354 0.30585 0.1284 0.3259 0.00265 -0.20933 0.09302 Force Force Force Force Force Force Force benchmark 0.77096 0.8427 0.38941 -1.06659 0.00559 0.76295 -0.71105 test 0.77095 0.8427 0.38941 -1.06658 0.00558 0.76293 -0.71105 Force Force Force Force Force Force Force benchmark 0.07993 -0.60822 0.08317 -1.12238 -0.14527 0.81532 0.25296 test 0.07993 -0.60822 0.08317 -1.12239 -0.14528 0.81533 0.25296 Force Force Force Force Force Force Force benchmark 0.00802 0.15261 -0.06054 -0.73049 0.18966 0.21107 0.23058 test 0.00803 0.15261 -0.06053 -0.73048 0.18964 0.21106 0.23059 Force Force Force Force Force Force Force benchmark -0.23407 -0.18718 0.2161 0.86027 0.9127 0.34713 -0.99324 test -0.23407 -0.1872 0.21609 0.86026 0.91271 0.34713 -0.99326 Force Force Force Force Force Force Force benchmark -0.14798 0.86036 -0.48452 0.19039 -0.72493 0.21579 -1.10122 test -0.14799 0.86035 -0.48453 0.19038 -0.72495 0.2158 -1.10122 Force Force Force Force Force Force Force benchmark -0.1203 0.82132 0.16367 -0.00347 0.03441 -0.13272 -0.69857 test -0.12029 0.82133 0.16368 -0.00345 0.03441 -0.13273 -0.69859 Force Force Force Force Force Force Force benchmark 0.05452 0.30233 0.12369 -0.50855 -0.15579 0.34545 0.92946 test 0.05455 0.30237 0.12372 -0.50855 -0.15577 0.34544 0.92947 Force Force Force Force Force Force Force benchmark 0.95925 0.27379 -0.87248 -0.33559 0.9534 -0.20952 0.31216 test 0.95923 0.27378 -0.87249 -0.33559 0.9534 -0.20955 0.31215 Force Force Force Force Force Force Force benchmark -0.8536 0.36831 -1.03997 -0.06918 0.7924 0.06695 -0.01589 test -0.8536 0.36829 -1.03997 -0.06918 0.79242 0.06697 -0.01588 Force Force Force Force Force Force Force benchmark -0.1012 -0.21444 -0.63859 -0.10532 0.40743 0.0046 -0.80165 test -0.10119 -0.21443 -0.63857 -0.10533 0.4074 0.00461 -0.80162 Force Force Force Force Force Force Force benchmark -0.11265 0.47295 0.9754 0.97774 0.18022 -0.7134 -0.52161 test -0.11265 0.47297 0.97542 0.9777 0.18021 -0.71341 -0.52163 Force Force Force Force Force Force Force benchmark 1.02882 0.08605 0.4375 -0.97478 0.52468 -0.94134 -0.0086 test 1.02881 0.08604 0.43752 -0.97477 0.52467 -0.94134 -0.00861 Force Force Force Force Force Force Force benchmark 0.72752 -0.04087 -0.03057 -0.24113 -0.3149 -0.55067 -0.27355 test 0.72751 -0.04084 -0.03055 -0.24111 -0.3149 -0.55069 -0.27358 Force Force Force Force Force Force Force benchmark 0.51612 -0.11738 -1.08556 -0.04975 0.59213 0.97786 0.9629 test 0.51614 -0.11738 -1.08556 -0.04977 0.59212 0.97786 0.96289 Force Force Force Force Force Force Force benchmark 0.05685 -0.53111 -0.70392 1.07247 0.3969 0.55195 -1.06547 test 0.05685 -0.53111 -0.70392 1.07247 0.39691 0.55195 -1.06548 Force Force Force Force Force Force Force benchmark 0.67841 -0.80492 0.05534 0.62383 -0.16645 -0.03914 -0.38588 test 0.67841 -0.80492 0.05536 0.62383 -0.16645 -0.03914 -0.38587 Force Force Force Force Force Force Force benchmark -0.41598 -0.4304 -0.43423 0.62616 -0.24178 -1.3258 0.01564 test -0.41597 -0.43039 -0.43423 0.62619 -0.24178 -1.3258 0.01564 Force Force Force Force Force Force Force benchmark 0.71576 0.92711 0.91655 -0.09444 -0.31068 -0.87006 1.08904 test 0.71576 0.9271 0.91654 -0.09445 -0.31067 -0.87007 1.08906 Force Force Force Force Force Force Force benchmark 0.72135 0.66085 -1.14039 0.83684 -0.62251 0.1233 0.4889 test 0.72135 0.66085 -1.1404 0.83683 -0.6225 0.1233 0.4889 Force Force Force Force Force Force Force benchmark -0.31402 -0.05517 -0.54133 -0.51379 -0.27143 -0.60382 0.72734 test -0.31402 -0.05518 -0.54134 -0.51376 -0.27143 -0.60381 0.72733 Force Force Force Force Force Force Force benchmark -0.36666 -1.51837 0.08613 0.83424 0.82739 0.8286 -0.25618 test -0.36667 -1.51836 0.08613 0.83425 0.8274 0.82861 -0.25618 Force Force Force Force Force Force Force benchmark -0.06988 -0.98641 1.05421 1.0367 0.74818 -1.17638 0.97559 test -0.06987 -0.9864 1.05423 1.0367 0.74819 -1.17637 0.97559 Force Force Force Force Force Force Force benchmark -0.4096 0.17988 0.32388 -0.48785 -0.06466 -0.6934 -0.58627 test -0.4096 0.17989 0.32388 -0.48784 -0.06467 -0.69339 -0.58629 Force Force Force Force Force Force Force benchmark -0.08476 -0.75308 0.80721 -0.48636 -1.6472 0.08613 0.83424 test -0.08475 -0.75309 0.80722 -0.48639 -1.64722 0.08613 0.83425 Force Force Force Force Force Force Force benchmark 0.82739 0.8286 -0.25618 -0.06988 -0.98641 1.05421 1.0367 test 0.8274 0.82861 -0.25618 -0.06987 -0.9864 1.05423 1.0367 Force Force Force Force Force Force Force benchmark 0.74818 -1.17638 0.97559 -0.4096 0.17988 0.32388 -0.48785 test 0.74819 -1.17637 0.97559 -0.4096 0.17989 0.32388 -0.48784 Force Force Force Force Force Force Force benchmark -0.06466 -0.6934 -0.58627 -0.08476 -0.75308 0.80721 -0.48636 test -0.06467 -0.69339 -0.58629 -0.08475 -0.75309 0.80722 -0.48639 Force FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -1.6472 -855.46457838 -855.46335009 -855.46672821 -855.47222711 test -1.64722 -855.46457838 -855.46335009 -855.46672821 -855.4722271 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -855.4776612 -855.48199008 -855.4815345 -855.47305639 -855.45658357 test -855.47766122 -855.48199004 -855.48153441 -855.47305604 -855.4565828 FreeEnergy FreeEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -855.42850436 -855.38720663 -854.621627 -854.432314 -853.860886 test -855.428503 -855.38720445 -854.621627 -854.432314 -853.860886 HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -853.781613 -853.881155 -853.416143 -853.185589 -853.235612 test -853.781613 -853.881154 -853.416143 -853.185588 -853.235611 HamiltEnergy HamiltEnergy HamiltEnergy Identity_Diff Ion Ion Ion Ion benchmark -852.858699 -852.050512 -851.992845 0.0 1.0 2.0 3.0 4.0 test -852.858698 -852.050512 -851.992843 0.0 1.0 2.0 3.0 4.0 Ion Ion Ion Ion KineticEnergy KineticEnergy KineticEnergy benchmark 5.0 6.0 7.0 8.0 0.687839 0.88758 1.461574 test 5.0 6.0 7.0 8.0 0.687839 0.88758 1.461574 KineticEnergy KineticEnergy KineticEnergy KineticEnergy KineticEnergy benchmark 1.526685 1.447959 1.917002 2.139831 2.082573 test 1.526685 1.447959 1.917002 2.139831 2.082574 KineticEnergy KineticEnergy KineticEnergy PS_Energy PotentialEnergy benchmark 2.450409 3.228234 3.234587 -101.0726 -855.464578 test 2.450409 3.228233 3.234587 -101.0726 -855.464578 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.46335 -855.466728 -855.472227 -855.477661 test -855.46335 -855.466728 -855.472227 -855.477661 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.48199 -855.481535 -855.473056 -855.456584 test -855.48199 -855.481534 -855.473056 -855.456583 PotentialEnergy PotentialEnergy Pseudo Species Species Species Species benchmark -855.428504 -855.387207 Si Si Si Si Si test -855.428503 -855.387204 Si Si Si Si Si Species Species Species Species Temperature Temperature Temperature benchmark Si Si Si Si 665.170048 858.32785 1413.405432 test Si Si Si Si 665.170048 858.32785 1413.405657 Temperature Temperature Temperature Temperature Temperature benchmark 1476.370493 1400.239082 1853.823951 2069.308737 2013.93782 test 1476.370763 1400.239286 1853.824064 2069.30946 2013.938922 Temperature Temperature Temperature Total Total Total Total Total benchmark 2369.651266 3121.841866 3127.986059 4.0 3.99 4.01 3.99 3.99 test 2369.651426 3121.841236 3127.985466 4.0 3.99 4.01 3.99 3.99 Total Total Total TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark 4.0 4.0 4.01 -854.776739 -854.575771 -854.005154 -853.945542 test 4.0 4.0 4.01 -854.776739 -854.575771 -854.005154 -853.945542 TotalEnergy TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark -854.029702 -853.564988 -853.341704 -853.390484 -853.006175 test -854.029702 -853.564988 -853.341703 -853.390482 -853.006174 TotalEnergy TotalEnergy d d d d d d d d f f f benchmark -852.20027 -852.152619 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test -852.20027 -852.152618 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 f f f f f p p p p p p p p s s benchmark 0.0 0.0 0.0 0.0 0.0 2.63 2.63 2.66 2.63 2.63 2.62 2.65 2.66 1.37 1.37 test 0.0 0.0 0.0 0.0 0.0 2.63 2.63 2.67 2.63 2.63 2.62 2.65 2.66 1.37 1.37 s s s s s s benchmark 1.34 1.36 1.36 1.38 1.35 1.35 test 1.34 1.36 1.36 1.38 1.35 1.35 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename diamond.param .param) 2> test.err.141216.inp=diamond.param >&2 && mv $(basename diamond.param .param).castep test.out.141216.inp=diamond.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/C2-1kpt-shield-spd-mag Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=diamond.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/C2-1kpt-shield-spd-mag. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=diamond.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/C2-1kpt-shield-spd-mag. Passed. Charge Charge Energy Force Force Force Force Force benchmark 0.0 -0.0 -293.93727816 -2.0352 -2.0352 -2.0352 2.0352 2.0352 test -0.0 0.0 -293.93727867 -2.0352 -2.0352 -2.0352 2.0352 2.0352 Force FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species benchmark 2.0352 -293.93727816 0.0 1.0 2.0 -144.6642 C C test 2.0352 -293.93727867 0.0 1.0 2.0 -144.6642 C C Species Total Total cs_aniso cs_aniso cs_eta cs_eta cs_iso cs_iso d benchmark C 4.0 4.0 175.37 175.37 0.0 0.0 162.02 162.01 0.0 test C 4.0 4.0 175.38 175.38 0.0 0.0 162.03 162.01 0.0 d f f p p s s benchmark 0.0 0.0 0.0 2.99 2.99 1.01 1.01 test 0.0 0.0 0.0 2.99 2.99 1.01 1.01 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename diamond.param .param) 2> test.err.141216.inp=diamond.param >&2 && mv $(basename diamond.param .param).castep test.out.141216.inp=diamond.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/C2-mkpt-shield-def-mag Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=diamond.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/C2-mkpt-shield-def-mag. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=diamond.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/C2-mkpt-shield-def-mag. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -308.20400256 -0.0 0.0 0.0 0.0 0.0 -0.0 test 0.0 0.0 -308.20400306 0.0 0.0 -0.0 0.0 0.0 0.0 FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species Species benchmark -308.20400256 0.0 1.0 2.0 -144.6642 C C C test -308.20400306 0.0 1.0 2.0 -144.6642 C C C Total Total cs_aniso cs_aniso cs_eta cs_eta cs_iso cs_iso d d f benchmark 4.0 4.0 -0.94 -0.94 0.0 0.0 175.65 175.65 0.0 0.0 0.0 test 4.0 4.0 -0.94 -0.94 0.0 0.0 175.65 175.65 0.0 0.0 0.0 f p p s s benchmark 0.0 2.96 2.96 1.04 1.04 test 0.0 2.96 2.96 1.04 1.04 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename diamond.param .param) 2> test.err.141216.inp=diamond.param >&2 && mv $(basename diamond.param .param).castep test.out.141216.inp=diamond.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/C2-mkpt-shield-spd-mag Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=diamond.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/C2-mkpt-shield-spd-mag. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=diamond.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/C2-mkpt-shield-spd-mag. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -308.20400256 0.0 0.0 -0.0 -0.0 0.0 0.0 test 0.0 0.0 -308.20400306 0.0 0.0 0.0 -0.0 0.0 -0.0 FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species Species benchmark -308.20400256 0.0 1.0 2.0 -144.6642 C C C test -308.20400306 0.0 1.0 2.0 -144.6642 C C C Total Total cs_aniso cs_aniso cs_eta cs_eta cs_iso cs_iso d d f benchmark 4.0 4.0 -0.94 -0.94 0.0 0.0 175.65 175.65 0.0 0.0 0.0 test 4.0 4.0 -0.94 -0.94 0.0 0.0 175.65 175.65 0.0 0.0 0.0 f p p s s benchmark 0.0 2.96 2.96 1.04 1.04 test 0.0 2.96 2.96 1.04 1.04 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename ethanol.param .param) 2> test.err.141216.inp=ethanol.param >&2 && mv $(basename ethanol.param .param).castep test.out.141216.inp=ethanol.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/C2H5OH-efg-shield-xal-spd-mag Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=ethanol.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/C2H5OH-efg-shield-xal-spd-mag. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=ethanol.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/C2H5OH-efg-shield-xal-spd-mag. Passed. Charge Charge Charge Charge Charge Charge Charge Charge Charge Cq benchmark 0.3 0.28 0.28 0.29 0.54 0.31 -0.87 -0.32 -0.81 0.2 test 0.3 0.28 0.27 0.29 0.54 0.31 -0.88 -0.32 -0.8 0.2 Cq Cq Cq Cq Cq Cq Cq Cq Energy Force benchmark 0.19 0.2 0.19 0.28 0.19 0.3 3.0 9.24 -842.66498829 -0.36261 test 0.19 0.2 0.19 0.28 0.19 0.3 3.0 9.24 -842.66498911 -0.36261 Force Force Force Force Force Force Force benchmark -0.04797 -0.27469 0.07803 -0.40079 0.22469 0.40638 0.11289 test -0.04797 -0.27469 0.07803 -0.40079 0.22469 0.40638 0.11289 Force Force Force Force Force Force Force benchmark -0.28921 -0.4022 -0.06202 0.24571 0.10023 -0.48022 0.32546 test -0.28921 -0.4022 -0.06202 0.24571 0.10023 -0.48022 0.32546 Force Force Force Force Force Force Force benchmark -0.1095 0.45741 -0.29361 -0.17146 0.64615 0.56649 0.34661 test -0.10949 0.45741 -0.29361 -0.17146 0.64615 0.56649 0.34661 Force Force Force Force Force FreeEnergy benchmark -0.71915 -0.43214 0.11451 0.49369 -0.0727 -842.66498829 test -0.71915 -0.43214 0.11452 0.49369 -0.0727 -842.66498911 Identity_Diff Identity_Diff Identity_Diff Ion Ion Ion Ion Ion Ion Ion benchmark 0.0 0.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 1.0 test 0.0 0.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 1.0 Ion Ion PS_Energy PS_Energy PS_Energy Pseudo Pseudo Pseudo Species benchmark 2.0 1.0 -145.7196 -12.1073 -428.8116 C H O H test 2.0 1.0 -145.7196 -12.1073 -428.8116 C H O H Species Species Species Species Species Species Species Species Total benchmark H H H H H C C O 0.7 test H H H H H C C O 0.7 Total Total Total Total Total Total Total Total cs_aniso cs_aniso benchmark 0.72 0.72 0.71 0.46 0.69 4.87 4.32 6.81 8.55 9.29 test 0.72 0.73 0.71 0.46 0.69 4.88 4.32 6.8 8.55 9.29 cs_aniso cs_aniso cs_aniso cs_aniso cs_aniso cs_aniso cs_aniso cs_eta benchmark 7.26 8.8 14.61 -7.88 34.84 68.03 50.34 0.11 test 7.26 8.8 14.61 -7.88 34.84 68.03 50.34 0.11 cs_eta cs_eta cs_eta cs_eta cs_eta cs_eta cs_eta cs_eta cs_iso cs_iso benchmark 0.22 0.02 0.92 0.35 0.82 0.74 0.42 0.82 28.24 28.75 test 0.22 0.02 0.92 0.35 0.82 0.74 0.42 0.82 28.24 28.75 cs_iso cs_iso cs_iso cs_iso cs_iso cs_iso cs_iso d d d d d benchmark 28.71 25.44 30.17 25.73 158.25 112.25 304.16 0.0 0.0 0.0 0.0 0.0 test 28.71 25.44 30.17 25.73 158.25 112.25 304.16 0.0 0.0 0.0 0.0 0.0 d d d d eta_q eta_q eta_q eta_q eta_q eta_q eta_q eta_q eta_q benchmark 0.0 0.0 0.0 0.0 0.02 0.03 0.01 0.05 0.14 0.06 0.33 0.26 0.8 test 0.0 0.0 0.0 0.0 0.02 0.03 0.01 0.05 0.14 0.06 0.33 0.26 0.8 f f f f f f f f f p p p p p p p benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.46 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.47 p p s s s s s s s s s benchmark 3.04 4.97 0.7 0.72 0.72 0.71 0.46 0.69 1.41 1.28 1.84 test 3.04 4.96 0.7 0.72 0.73 0.71 0.46 0.69 1.41 1.28 1.84 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename ethanol.param .param) 2> test.err.141216.inp=ethanol.param >&2 && mv $(basename ethanol.param .param).castep test.out.141216.inp=ethanol.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/C2H5OH-opt-efg-def-mag Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=ethanol.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/C2H5OH-opt-efg-def-mag. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=ethanol.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/C2H5OH-opt-efg-def-mag. Passed. Charge Charge Charge Charge Charge Charge Charge Charge Charge Cq benchmark 0.3 0.28 0.27 0.29 0.54 0.31 -0.87 -0.33 -0.8 0.2 test 0.3 0.28 0.28 0.29 0.54 0.31 -0.87 -0.33 -0.8 0.2 Cq Cq Cq Cq Cq Cq Cq Cq Energy Force benchmark 0.19 0.2 0.19 0.28 0.19 0.3 3.0 9.24 -842.66498829 -0.36261 test 0.19 0.2 0.19 0.28 0.19 0.3 3.0 9.24 -842.66498911 -0.36261 Force Force Force Force Force Force Force benchmark -0.04797 -0.27469 0.07803 -0.40078 0.22469 0.40638 0.1129 test -0.04797 -0.2747 0.07803 -0.40079 0.22469 0.40638 0.11289 Force Force Force Force Force Force Force benchmark -0.28921 -0.4022 -0.06201 0.24571 0.10023 -0.48022 0.32546 test -0.28921 -0.4022 -0.06201 0.2457 0.10023 -0.48022 0.32546 Force Force Force Force Force Force Force benchmark -0.1095 0.45742 -0.29361 -0.17146 0.64616 0.56647 0.34661 test -0.1095 0.45742 -0.29361 -0.17146 0.64616 0.56647 0.34661 Force Force Force Force Force FreeEnergy benchmark -0.71916 -0.43214 0.11453 0.49367 -0.07266 -842.66498829 test -0.71916 -0.43214 0.11453 0.49367 -0.07266 -842.66498911 Identity_Diff Identity_Diff Identity_Diff Ion Ion Ion Ion Ion Ion Ion benchmark 0.0 0.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 1.0 test 0.0 0.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 1.0 Ion Ion PS_Energy PS_Energy PS_Energy Pseudo Pseudo Pseudo Species benchmark 2.0 1.0 -145.7196 -12.1073 -428.8116 C H O H test 2.0 1.0 -145.7196 -12.1073 -428.8116 C H O H Species Species Species Species Species Species Species Species Total benchmark H H H H H C C O 0.7 test H H H H H C C O 0.7 Total Total Total Total Total Total Total Total d d d d d benchmark 0.72 0.73 0.71 0.46 0.69 4.87 4.33 6.8 0.0 0.0 0.0 0.0 0.0 test 0.72 0.72 0.71 0.46 0.69 4.87 4.33 6.8 0.0 0.0 0.0 0.0 0.0 d d d d eta_q eta_q eta_q eta_q eta_q eta_q eta_q eta_q eta_q benchmark 0.0 0.0 0.0 0.0 0.02 0.03 0.01 0.05 0.14 0.06 0.33 0.26 0.8 test 0.0 0.0 0.0 0.0 0.02 0.03 0.01 0.05 0.14 0.06 0.33 0.26 0.8 f f f f f f f f f p p p p p p p benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.47 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.47 p p s s s s s s s s s benchmark 3.04 4.96 0.7 0.72 0.73 0.71 0.46 0.69 1.41 1.28 1.84 test 3.04 4.96 0.7 0.72 0.72 0.71 0.46 0.69 1.41 1.28 1.84 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename ch4.param .param) 2> test.err.141216.inp=ch4.param >&2 && mv $(basename ch4.param .param).castep test.out.141216.inp=ch4.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/CH4-shield-mol3-mag Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=ch4.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/CH4-shield-mol3-mag. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=ch4.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/CH4-shield-mol3-mag. Passed. Charge Charge Charge Charge Charge Energy Force Force benchmark 0.31 0.31 0.31 0.31 -1.24 -218.66764496 0.18853 0.18853 test 0.31 0.31 0.31 0.31 -1.24 -218.66764531 0.18853 0.18853 Force Force Force Force Force Force Force benchmark 0.18853 -0.18853 -0.18853 0.18853 -0.18853 0.18853 -0.18853 test 0.18853 -0.18853 -0.18853 0.18853 -0.18853 0.18853 -0.18853 Force Force Force Force Force Force FreeEnergy benchmark 0.18853 -0.18853 -0.18853 0.0 0.0 0.0 -218.66764496 test 0.18853 -0.18853 -0.18853 -0.0 0.0 0.0 -218.66764531 Identity_Diff Identity_Diff Ion Ion Ion Ion Ion PS_Energy PS_Energy benchmark 0.0 0.0 1.0 2.0 3.0 4.0 1.0 -145.7196 -12.1073 test 0.0 0.0 1.0 2.0 3.0 4.0 1.0 -145.7196 -12.1073 Pseudo Pseudo Species Species Species Species Species Total Total benchmark C H H H H H C 0.69 0.69 test C H H H H H C 0.69 0.69 Total Total Total cs_aniso cs_aniso cs_aniso cs_aniso cs_aniso cs_eta benchmark 0.69 0.69 5.24 9.31 9.31 9.31 9.31 0.0 0.0 test 0.69 0.69 5.24 9.31 9.31 9.31 9.31 -0.0 0.0 cs_eta cs_eta cs_eta cs_eta cs_iso cs_iso cs_iso cs_iso cs_iso d d benchmark 0.0 0.0 0.0 0.0 30.74 30.74 30.74 30.74 186.25 0.0 0.0 test 0.0 0.0 0.0 0.0 30.74 30.74 30.74 30.74 186.25 0.0 0.0 d d d f f f f f p p p p p s s benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.64 0.69 0.69 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.64 0.69 0.69 s s s benchmark 0.69 0.69 1.6 test 0.69 0.69 1.6 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename ch4.param .param) 2> test.err.141216.inp=ch4.param >&2 && mv $(basename ch4.param .param).castep test.out.141216.inp=ch4.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/CH4-shield-mol8-mag Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=ch4.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/CH4-shield-mol8-mag. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=ch4.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/CH4-shield-mol8-mag. Passed. Charge Charge Charge Charge Charge Energy Force Force benchmark 0.29 0.29 0.29 0.29 -1.17 -216.09462013 0.82147 0.82147 test 0.29 0.29 0.29 0.29 -1.17 -216.09462013 0.82147 0.82147 Force Force Force Force Force Force Force benchmark 0.82147 -0.82147 -0.82147 0.82147 -0.82147 0.82147 -0.82147 test 0.82147 -0.82147 -0.82147 0.82147 -0.82147 0.82147 -0.82147 Force Force Force Force Force Force FreeEnergy benchmark 0.82147 -0.82147 -0.82147 0.0 0.0 0.0 -216.09462013 test 0.82147 -0.82147 -0.82147 0.0 0.0 0.0 -216.09462013 Identity_Diff Identity_Diff Ion Ion Ion Ion Ion PS_Energy PS_Energy benchmark 0.0 0.0 1.0 2.0 3.0 4.0 1.0 -144.1916 -12.0747 test 0.0 0.0 1.0 2.0 3.0 4.0 1.0 -144.1916 -12.0747 Pseudo Pseudo Species Species Species Species Species Total Total benchmark C H H H H H C 0.71 0.71 test C H H H H H C 0.71 0.71 Total Total Total cs_aniso cs_aniso cs_aniso cs_aniso cs_aniso cs_eta benchmark 0.71 0.71 5.17 8.58 8.58 8.58 8.58 -0.0 0.0 test 0.71 0.71 5.17 8.58 8.58 8.58 8.58 -0.0 0.0 cs_eta cs_eta cs_eta cs_eta cs_iso cs_iso cs_iso cs_iso cs_iso d d benchmark 0.0 0.0 0.0 0.0 30.14 30.14 30.14 30.14 2.84 0.0 0.0 test 0.0 0.0 0.0 0.0 30.14 30.14 30.14 30.14 2.84 0.0 0.0 d d d f f f f f p p p p p s s benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.65 0.71 0.71 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.65 0.71 0.71 s s s benchmark 0.71 0.71 1.52 test 0.71 0.71 1.52 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename ch4.param .param) 2> test.err.141216.inp=ch4.param >&2 && mv $(basename ch4.param .param).castep test.out.141216.inp=ch4.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/CH4-shield-xal-mag Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=ch4.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/CH4-shield-xal-mag. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=ch4.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/CH4-shield-xal-mag. Passed. Charge Charge Charge Charge Charge Energy Force Force benchmark 0.3 0.3 0.3 0.3 -1.21 -218.84895754 0.24076 0.24076 test 0.3 0.3 0.3 0.3 -1.21 -218.84895789 0.24076 0.24076 Force Force Force Force Force Force Force benchmark 0.24076 -0.24076 -0.24076 0.24076 -0.24076 0.24076 -0.24076 test 0.24076 -0.24076 -0.24076 0.24076 -0.24076 0.24076 -0.24076 Force Force Force Force Force Force FreeEnergy benchmark 0.24076 -0.24076 -0.24076 0.0 0.0 0.0 -218.84895754 test 0.24076 -0.24076 -0.24076 0.0 0.0 0.0 -218.84895789 Identity_Diff Identity_Diff Ion Ion Ion Ion Ion PS_Energy PS_Energy benchmark 0.0 0.0 1.0 2.0 3.0 4.0 1.0 -145.7196 -12.1073 test 0.0 0.0 1.0 2.0 3.0 4.0 1.0 -145.7196 -12.1073 Pseudo Pseudo Species Species Species Species Species Total Total benchmark C H H H H H C 0.7 0.7 test C H H H H H C 0.7 0.7 Total Total Total cs_aniso cs_aniso cs_aniso cs_aniso cs_aniso cs_eta benchmark 0.7 0.7 5.21 9.32 9.32 9.32 9.32 -0.0 0.0 test 0.7 0.7 5.21 9.32 9.32 9.32 9.32 -0.0 0.0 cs_eta cs_eta cs_eta cs_eta cs_iso cs_iso cs_iso cs_iso cs_iso d d benchmark 0.0 0.0 0.0 0.0 30.25 30.25 30.25 30.25 194.24 0.0 0.0 test 0.0 0.0 0.0 0.0 30.25 30.25 30.25 30.25 194.24 0.0 0.0 d d d f f f f f p p p p p s s benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.69 0.7 0.7 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.69 0.7 0.7 s s s benchmark 0.7 0.7 1.53 test 0.7 0.7 1.53 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename h.param .param) 2> test.err.141216.inp=h.param >&2 && mv $(basename h.param .param).castep test.out.141216.inp=h.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/H-hf-mag Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=h.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/H-hf-mag. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=h.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/H-hf-mag. Passed. AbsSpin Charge Energy Force Force Force Identity_Diff Ion benchmark 1.0 0.0 -13.46261556 0.0 0.0 0.0 0.0 1.0 test 1.0 0.0 -13.46261556 0.0 0.0 0.0 0.0 1.0 PS_Energy Pseudo Species Spin Spin Total d f hf_iso p s benchmark -12.3589 H H 1.0 1.0 1.0 0.0 0.0 -1227.0 0.0 1.0 test -12.3589 H H 1.0 1.0 1.0 0.0 0.0 -1227.0 0.0 1.0 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename h.param .param) 2> test.err.141216.inp=h.param >&2 && mv $(basename h.param .param).castep test.out.141216.inp=h.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/H-shield-xal-mem-mag Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=h.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/H-shield-xal-mem-mag. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=h.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/H-shield-xal-mem-mag. Passed. AbsSpin Charge Energy Force Force Force Identity_Diff Ion benchmark 1.0 0.0 -13.46261556 0.0 0.0 0.0 0.0 1.0 test 1.0 -0.0 -13.46261556 0.0 0.0 0.0 0.0 1.0 PS_Energy Pseudo Species Spin Spin Total cs_aniso cs_eta cs_iso d benchmark -12.3589 H H 1.0 1.0 1.0 -0.09 0.0 15.94 0.0 test -12.3589 H H 1.0 1.0 1.0 -0.09 0.0 15.94 0.0 f p s benchmark 0.0 0.0 1.0 test 0.0 0.0 1.0 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename h.param .param) 2> test.err.141216.inp=h.param >&2 && mv $(basename h.param .param).castep test.out.141216.inp=h.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/H-shield-xal-spd-mag Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=h.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/H-shield-xal-spd-mag. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=h.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/H-shield-xal-spd-mag. Passed. AbsSpin Charge Energy Force Force Force Identity_Diff Ion benchmark 1.0 0.0 -13.46261556 0.0 0.0 0.0 0.0 1.0 test 1.0 0.0 -13.46261556 0.0 0.0 0.0 0.0 1.0 PS_Energy Pseudo Species Spin Spin Total cs_aniso cs_eta cs_iso d benchmark -12.3589 H H 1.0 1.0 1.0 -0.09 0.0 15.94 0.0 test -12.3589 H H 1.0 1.0 1.0 -0.09 0.0 15.94 0.0 f p s benchmark 0.0 0.0 1.0 test 0.0 0.0 1.0 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename CeO2-distorted-base.param .param) 2> test.err.141216.inp=CeO2-distorted-base.param >&2 && mv $(basename CeO2-distorted-base.param .param).castep test.out.141216.inp=CeO2-distorted-base.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=CeO2-distorted-base.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=CeO2-distorted-base.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. Passed. AbsSpin Energy Force Force Force Force Force benchmark 2.08069 -1936.47596043 -1.26421 -1.33839 -1.0909 1.26421 1.33839 test 2.08069 -1936.47596019 -1.26421 -1.33839 -1.0909 1.26421 1.33839 Force Force Force Force FreeEnergy Identity_Diff benchmark 1.0909 0.0 0.0 -0.0 -1936.52107732 0.0 test 1.0909 -0.0 0.0 0.0 -1936.52107708 0.0 Identity_Diff PS_Energy PS_Energy Pseudo Pseudo Spin Stress benchmark 0.0 -1055.1626 -429.2137 Ce O 2.0 -19.5055 test 0.0 -1055.1626 -429.2137 Ce O 2.0 -19.5055 Stress Stress Stress Stress Stress benchmark 11.759 9.58454 -18.1638 10.1469 -22.3422 test 11.759 9.58455 -18.1639 10.1469 -22.3422 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename CeO2-distorted-cont.param .param) 2> test.err.141216.inp=CeO2-distorted-cont.param >&2 && mv $(basename CeO2-distorted-cont.param .param).castep test.out.141216.inp=CeO2-distorted-cont.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=CeO2-distorted-cont.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=CeO2-distorted-cont.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. Passed. AbsSpin Energy Force Force Force Force Force benchmark 2.08015 -1936.64429464 -1.24748 -1.32068 -1.07646 1.24748 1.32068 test 2.0799 -1936.64428067 -1.24992 -1.32326 -1.07857 1.24992 1.32326 Force Force Force Force FreeEnergy Identity_Diff benchmark 1.07646 -0.0 0.0 0.0 -1936.68619009 0.0 test 1.07857 0.0 -0.0 -0.0 -1936.68615116 0.0 Identity_Diff PS_Energy PS_Energy Pseudo Pseudo Spin Stress benchmark 0.0 -1055.1626 -429.2137 Ce O 2.0 -18.6384 test 0.0 -1055.1626 -429.2137 Ce O 2.0 -18.5122 Stress Stress Stress Stress Stress benchmark 11.607 9.46069 -17.3141 10.0158 -21.4384 test 11.5611 9.42327 -17.193 9.97619 -21.3011 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-1-grid.param .param) 2> test.err.141216.inp=Si2-1-grid.param >&2 && mv $(basename Si2-1-grid.param .param).castep test.out.141216.inp=Si2-1-grid.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-1-grid.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-1-grid.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -215.28247608 0.0 0.0 0.0 0.0 0.0 -0.0 test 0.0 0.0 -215.28247608 -0.0 0.0 0.0 0.0 0.0 -0.0 Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon benchmark 0.0 1.0 2.0 -101.58 -0.026685 -0.026685 -0.026685 test 0.0 1.0 2.0 -101.58 -0.026685 -0.026685 -0.026685 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 519.014 519.014 519.014 104.271 104.271 373.07 420.676 test 519.015 519.015 519.015 104.284 104.284 373.074 420.694 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 497.361 497.361 136.024 136.024 413.759 413.759 470.079 test 497.352 497.352 136.02 136.02 413.759 413.759 470.081 Phonon Pseudo Species Species Total Total d d f f p p benchmark 470.079 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 test 470.081 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 q q q q q q q q q s s benchmark 0.0 0.0 0.0 0.0 0.0 -0.5 -0.5 0.0 -0.5 1.34 1.34 test 0.0 0.0 0.0 0.0 0.0 -0.5 -0.5 0.0 -0.5 1.34 1.34 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-2-interp.param .param) 2> test.err.141216.inp=Si2-2-interp.param >&2 && mv $(basename Si2-2-interp.param .param).castep test.out.141216.inp=Si2-2-interp.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-2-interp.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-2-interp.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. Passed. Charge Charge Force Force Force Force Force Force Identity_Diff Ion benchmark 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 1.0 test 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 -0.0 0.0 1.0 Ion PS_Energy Phonon Phonon Phonon Phonon Phonon benchmark 2.0 -101.58 -0.026685 -0.026685 -0.026685 519.015 519.015 test 2.0 -101.58 -0.026685 -0.026685 -0.026685 519.015 519.015 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 519.015 104.266 104.266 373.085 420.677 497.359 497.359 test 519.015 104.284 104.284 373.074 420.694 497.352 497.352 Phonon Phonon Phonon Phonon Phonon Phonon Pseudo benchmark 136.019 136.019 413.759 413.759 470.082 470.082 Si test 136.02 136.02 413.759 413.759 470.081 470.081 Si Species Species Total Total d d f f p p q q q benchmark Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 0.0 0.0 0.0 test Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 0.0 0.0 0.0 q q q q q q s s benchmark 0.0 0.0 -0.5 -0.5 0.0 -0.5 1.34 1.34 test 0.0 0.0 -0.5 -0.5 0.0 -0.5 1.34 1.34 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-3-interp.param .param) 2> test.err.141216.inp=Si2-3-interp.param >&2 && mv $(basename Si2-3-interp.param .param).castep test.out.141216.inp=Si2-3-interp.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-3-interp.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-3-interp.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. Passed. Charge Charge Force Force Force Force Force Force Identity_Diff Ion benchmark 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 1.0 test 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 -0.0 0.0 1.0 Ion PS_Energy Phonon Phonon Phonon Phonon Phonon benchmark 2.0 -101.58 -0.026685 -0.026685 -0.026685 519.015 519.015 test 2.0 -101.58 -0.026685 -0.026685 -0.026685 519.015 519.015 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 519.015 16.2315 16.2315 41.374 518.375 518.375 518.669 test 519.015 16.2346 16.2346 41.3755 518.375 518.375 518.669 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 32.2744 32.2744 82.4036 516.466 516.466 517.574 47.9455 test 32.2802 32.2802 82.4065 516.466 516.466 517.574 47.9537 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 47.9455 122.756 513.332 513.332 515.569 63.0689 63.0689 test 47.9537 122.76 513.332 513.332 515.568 63.0786 63.0786 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 162.121 509.058 509.058 512.41 77.4682 77.4682 200.216 test 162.126 509.057 509.057 512.408 77.4784 77.4784 200.221 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 503.793 503.793 507.802 90.9507 90.9507 236.791 497.772 test 503.792 503.792 507.799 90.9607 90.9607 236.797 497.77 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 497.772 501.434 103.286 103.286 271.628 491.328 491.328 test 497.77 501.432 103.294 103.294 271.633 491.326 491.326 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 493.017 114.183 114.183 304.534 482.301 484.903 484.903 test 493.014 114.19 114.19 304.539 482.298 484.901 484.901 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 123.288 123.288 335.343 469.102 479.027 479.027 130.203 test 123.293 123.293 335.346 469.1 479.026 479.026 130.206 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 130.203 363.902 453.303 474.271 474.271 134.544 134.544 test 130.206 363.905 453.301 474.27 474.27 134.546 134.546 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 390.079 434.852 471.162 471.162 136.026 136.026 413.76 test 390.081 434.851 471.162 471.162 136.027 136.027 413.76 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 413.76 470.08 470.08 135.606 143.259 410.679 412.491 test 413.76 470.079 470.079 135.609 143.26 410.679 412.491 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 470.55 471.743 134.199 161.939 402.514 409.024 471.978 test 470.549 471.743 134.203 161.937 402.512 409.024 471.978 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 475.699 131.838 185.338 391.012 404.631 474.281 480.293 test 475.699 131.844 185.333 391.01 404.632 474.28 480.294 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 128.5 206.711 377.36 401.638 477.348 484.482 124.161 test 128.509 206.705 377.358 401.64 477.347 484.483 124.173 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 220.242 362.11 403.187 481.037 487.874 118.797 222.334 test 220.235 362.108 403.188 481.036 487.874 118.813 222.329 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 345.379 411.477 485.185 490.488 112.393 213.272 326.983 test 345.377 411.478 485.185 490.488 112.412 213.269 326.982 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 425.667 489.621 492.594 104.944 196.041 306.539 442.774 test 425.665 489.62 492.594 104.965 196.041 306.539 442.771 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 494.171 494.576 96.461 173.83 283.591 460.017 496.808 test 494.17 494.575 96.4843 173.833 283.592 460.013 496.807 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 498.67 86.9773 149.075 257.731 475.667 499.536 502.97 test 498.67 87.0013 149.08 257.733 475.662 499.535 502.969 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 76.5473 123.534 228.713 488.877 502.813 506.937 65.2494 test 76.5708 123.541 228.715 488.873 502.811 506.937 65.2712 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 98.5021 196.502 499.379 506.489 510.463 53.1853 74.9109 test 98.5097 196.505 499.375 506.487 510.463 53.2043 74.9188 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 161.286 507.26 510.259 513.459 40.4785 53.3385 123.446 test 161.289 507.258 510.257 513.458 40.4938 53.3457 123.449 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 512.809 513.741 515.854 27.2718 33.9498 83.5136 516.399 test 512.808 513.741 515.854 27.2824 33.9553 83.5153 516.399 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 516.555 517.599 13.7228 16.4312 42.1283 518.382 518.384 test 516.555 517.599 13.7282 16.4342 42.1292 518.382 518.384 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 518.66 -0.026685 -0.026685 -0.026685 519.015 519.015 519.015 test 518.66 -0.026685 -0.026685 -0.026685 519.015 519.015 519.015 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 13.8248 13.8248 40.2379 518.368 518.614 518.614 27.4819 test 13.8292 13.8292 40.2385 518.368 518.614 518.614 27.4905 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 27.4819 80.3178 516.371 517.433 517.433 40.7895 40.7895 test 27.4905 80.3189 516.37 517.433 517.433 40.802 40.802 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 120.059 512.871 515.549 515.549 53.5402 53.5402 159.239 test 120.06 512.869 515.549 515.549 53.5562 53.5562 159.24 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 507.636 513.083 513.083 65.4934 65.4934 197.582 500.401 test 507.634 513.083 513.083 65.5126 65.5126 197.582 500.398 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 510.206 510.206 76.3747 76.3747 234.755 490.905 507.131 test 510.205 510.205 76.3965 76.3965 234.754 490.902 507.129 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 507.131 85.8827 85.8827 270.353 478.952 504.101 504.101 test 507.129 85.9066 85.9066 270.351 478.948 504.099 504.099 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 93.7059 93.7059 303.87 464.489 501.377 501.377 99.5492 test 93.7316 93.7316 303.865 464.486 501.375 501.375 99.576 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 99.5492 334.519 447.822 499.211 499.211 103.166 103.166 test 99.576 334.512 447.82 499.209 499.209 103.193 103.193 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 360.336 430.548 497.815 497.815 104.391 104.391 373.05 test 360.323 430.55 497.813 497.813 104.418 104.418 373.033 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 420.708 497.333 497.333 105.039 111.407 371.966 420.301 test 420.714 497.331 497.331 105.066 111.432 371.95 420.307 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 496.813 497.154 107.179 129.396 368.886 419.112 495.325 test 496.811 497.152 107.205 129.416 368.871 419.117 495.324 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 496.563 111.317 152.45 364.378 417.195 493.073 495.433 test 496.561 111.34 152.463 364.364 417.2 493.071 495.432 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 118.036 175.369 359.584 414.559 490.351 493.652 127.694 test 118.054 175.376 359.572 414.563 490.35 493.651 127.708 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 193.918 356.376 411.08 487.506 491.226 140.197 204.616 test 193.92 356.369 411.083 487.505 491.226 140.207 204.614 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 356.999 406.465 484.902 488.369 154.922 205.801 362.58 test 356.994 406.467 484.901 488.369 154.926 205.797 362.579 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 400.3 482.893 485.509 170.742 198.649 371.898 392.258 test 400.301 482.893 485.51 170.743 198.645 371.898 392.258 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 481.808 483.197 186.032 186.032 382.464 382.464 481.892 test 481.808 483.198 186.03 186.03 382.464 382.464 481.893 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 481.892 182.689 182.689 384.626 384.626 481.281 481.281 test 481.893 182.687 182.687 384.625 384.625 481.282 481.282 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 173.625 173.625 390.401 390.401 479.52 479.52 161.29 test 173.624 173.624 390.401 390.401 479.521 479.521 161.289 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 161.29 398.107 398.107 476.851 476.851 148.825 148.825 test 161.289 398.107 398.107 476.852 476.852 148.825 148.825 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 405.8 405.8 473.773 473.773 139.501 139.501 411.579 test 405.8 405.8 473.773 473.773 139.502 139.502 411.579 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 411.579 471.148 471.148 136.026 136.026 413.76 413.76 test 411.579 471.147 471.147 136.027 136.027 413.76 413.76 Phonon Phonon Pseudo Species Species Total Total d d f f benchmark 470.08 470.08 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 test 470.079 470.079 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 p p q q q q q q q q q q benchmark 2.66 2.66 0.0 0.0 0.0 0.042 0.042 0.0 0.083 0.083 0.0 0.125 test 2.66 2.66 0.0 0.0 0.0 0.042 0.042 0.0 0.083 0.083 0.0 0.125 q q q q q q q q q q q benchmark 0.125 0.0 0.167 0.167 0.0 0.208 0.208 0.0 0.25 0.25 0.0 test 0.125 0.0 0.167 0.167 0.0 0.208 0.208 0.0 0.25 0.25 0.0 q q q q q q q q q q q benchmark 0.292 0.292 0.0 0.333 0.333 0.0 0.375 0.375 0.0 0.417 0.417 test 0.292 0.292 0.0 0.333 0.333 0.0 0.375 0.375 0.0 0.417 0.417 q q q q q q q q q q q benchmark 0.0 0.458 0.458 0.0 0.5 0.5 0.0 0.529 0.529 0.059 0.559 test 0.0 0.458 0.458 0.0 0.5 0.5 0.0 0.529 0.529 0.059 0.559 q q q q q q q q q q q benchmark 0.559 0.118 0.588 0.588 0.176 0.618 0.618 0.235 0.647 0.647 0.294 test 0.559 0.118 0.588 0.588 0.176 0.618 0.618 0.235 0.647 0.647 0.294 q q q q q q q q q q q benchmark 0.676 0.676 0.353 0.706 0.706 0.412 0.735 0.735 0.471 0.765 0.765 test 0.676 0.676 0.353 0.706 0.706 0.412 0.735 0.735 0.471 0.765 0.765 q q q q q q q q q q q benchmark 0.529 0.794 0.794 0.588 0.824 0.824 0.647 0.853 0.853 0.706 0.882 test 0.529 0.794 0.794 0.588 0.824 0.824 0.647 0.853 0.853 0.706 0.882 q q q q q q q q q q q benchmark 0.882 0.765 0.912 0.912 0.824 0.941 0.941 0.882 0.971 0.971 0.941 test 0.882 0.765 0.912 0.912 0.824 0.941 0.941 0.882 0.971 0.971 0.941 q q q q q q q q q q q benchmark 1.0 1.0 1.0 0.955 0.955 0.955 0.909 0.909 0.909 0.864 0.864 test 1.0 1.0 1.0 0.955 0.955 0.955 0.909 0.909 0.909 0.864 0.864 q q q q q q q q q q q benchmark 0.864 0.818 0.818 0.818 0.773 0.773 0.773 0.727 0.727 0.727 0.682 test 0.864 0.818 0.818 0.818 0.773 0.773 0.773 0.727 0.727 0.727 0.682 q q q q q q q q q q q benchmark 0.682 0.682 0.636 0.636 0.636 0.591 0.591 0.591 0.545 0.545 0.545 test 0.682 0.682 0.636 0.636 0.636 0.591 0.591 0.591 0.545 0.545 0.545 q q q q q q q q q q q benchmark 0.5 0.5 0.5 0.5 0.528 0.472 0.5 0.556 0.444 0.5 0.583 test 0.5 0.5 0.5 0.5 0.528 0.472 0.5 0.556 0.444 0.5 0.583 q q q q q q q q q q q benchmark 0.417 0.5 0.611 0.389 0.5 0.639 0.361 0.5 0.667 0.333 0.5 test 0.417 0.5 0.611 0.389 0.5 0.639 0.361 0.5 0.667 0.333 0.5 q q q q q q q q q q q benchmark 0.694 0.306 0.5 0.722 0.278 0.5 0.75 0.25 0.5 0.708 0.208 test 0.694 0.306 0.5 0.722 0.278 0.5 0.75 0.25 0.5 0.708 0.208 q q q q q q q q q q q benchmark 0.5 0.667 0.167 0.5 0.625 0.125 0.5 0.583 0.083 0.5 0.542 test 0.5 0.667 0.167 0.5 0.625 0.125 0.5 0.583 0.083 0.5 0.542 q q q q s s benchmark 0.042 0.5 0.5 0.0 1.34 1.34 test 0.042 0.5 0.5 0.0 1.34 1.34 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-OTF-1.param .param) 2> test.err.141216.inp=Si2-OTF-1.param >&2 && mv $(basename Si2-OTF-1.param .param).castep test.out.141216.inp=Si2-OTF-1.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-OTF-1.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-OTF-1.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -323.25802111 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 -323.25804178 -0.0 0.0 -0.0 0.0 0.0 0.0 FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species Species benchmark -323.25802111 0.0 1.0 2.0 -155.7488 Si Si Si test -323.25804178 0.0 1.0 2.0 -155.7488 Si Si Si Total Total d d f f p p s s benchmark 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 1.34 1.34 test 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 1.34 1.34 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-OTF-2.param .param) 2> test.err.141216.inp=Si2-OTF-2.param >&2 && mv $(basename Si2-OTF-2.param .param).castep test.out.141216.inp=Si2-OTF-2.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-OTF-2.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-OTF-2.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -323.25802112 0.0 0.0 -0.0 0.0 0.0 0.0 test 0.0 0.0 -323.25804178 0.0 0.0 0.0 -0.0 0.0 -0.0 FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species Species benchmark -323.25802112 0.0 1.0 2.0 -155.7488 Si Si Si test -323.25804178 0.0 1.0 2.0 -155.7488 Si Si Si Total Total d d f f p p s s benchmark 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 1.34 1.34 test 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 1.34 1.34 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename TiO2-geom-1-bfgs.param .param) 2> test.err.141216.inp=TiO2-geom-1-bfgs.param >&2 && mv $(basename TiO2-geom-1-bfgs.param .param).castep test.out.141216.inp=TiO2-geom-1-bfgs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=TiO2-geom-1-bfgs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=TiO2-geom-1-bfgs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. Passed. Charge Charge Charge Charge Charge Charge Energy benchmark -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2293.0007094 test -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2293.0007094 Energy Energy Energy Energy benchmark -2293.30447395 -2293.72447028 -2293.68741325 -2293.65374474 test -2293.30447395 -2293.72447028 -2293.68732673 -2293.65380606 Energy Force Force Force Force Force Force benchmark -2293.67273575 -0.30173 -0.30173 0.0 0.30173 0.30173 -0.0 test -2293.67258043 -0.3017 -0.3017 -0.0 0.3017 0.3017 0.0 Force Force Force Force Force Force Force benchmark -0.30173 0.30173 -0.0 0.30173 -0.30173 0.0 0.0 test -0.3017 0.3017 -0.0 0.3017 -0.3017 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 0.0 0.0 0.29761 0.29761 test 0.0 0.0 0.0 0.0 0.0 0.29758 0.29758 Force Force Force Force Force Force Force benchmark 0.0 -0.29761 -0.29761 -0.0 0.29761 -0.29761 0.0 test 0.0 -0.29758 -0.29758 -0.0 0.29758 -0.29758 0.0 Force Force Force Force Force Force Force benchmark -0.29761 0.29761 0.0 0.0 0.0 0.0 0.0 test -0.29758 0.29758 -0.0 0.0 0.0 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.02029 0.02029 0.0 -0.02029 -0.02029 test 0.0 0.0 0.02018 0.02018 -0.0 -0.02018 -0.02018 Force Force Force Force Force Force Force benchmark -0.0 0.02029 -0.02029 -0.0 -0.02029 0.02029 0.0 test 0.0 0.02018 -0.02018 0.0 -0.02018 0.02018 -0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 0.0 0.0 0.0 -0.0017 test 0.0 0.0 0.0 0.0 0.0 0.0 -0.00162 Force Force Force Force Force Force Force benchmark -0.0017 0.0 0.0017 0.0017 -0.0 -0.0017 0.0017 test -0.00162 0.0 0.00162 0.00162 -0.0 -0.00162 0.00162 Force Force Force Force Force Force Force benchmark -0.0 0.0017 -0.0017 0.0 0.0 0.0 0.0 test 0.0 0.00162 -0.00162 -0.0 0.0 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 -0.0017 -0.0017 0.0 0.0017 test 0.0 0.0 0.0 -0.00162 -0.00162 0.0 0.00162 Force Force Force Force Force Force Force benchmark 0.0017 -0.0 -0.0017 0.0017 -0.0 0.0017 -0.0017 test 0.00162 -0.0 -0.00162 0.00162 0.0 0.00162 -0.00162 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test -0.0 0.0 0.0 0.0 0.0 0.0 0.0 Identity_Diff Identity_Diff Ion Ion Ion Ion Ion Ion PS_Energy benchmark 0.0 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 test 0.0 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 PS_Energy Pseudo Pseudo Species Species Species Species Species benchmark -262.9646 O Ti O O O O Ti test -262.9646 O Ti O O O O Ti Species Stress Stress Stress Stress Stress Stress Stress benchmark Ti -10.0777 0.0 0.0 -10.0777 0.0 -12.7829 -10.0777 test Ti -10.0804 0.0 0.0 -10.0804 0.0 -12.7854 -10.0804 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 0.0 -10.0777 0.0 -12.7829 -10.0777 0.0 test 0.0 0.0 -10.0804 0.0 -12.7854 -10.0804 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -10.0777 0.0 -12.7829 -10.0777 0.0 0.0 test 0.0 -10.0804 0.0 -12.7854 -10.0804 0.0 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -10.0777 0.0 -12.7829 -10.0777 0.0 0.0 -10.0777 test -10.0804 0.0 -12.7854 -10.0804 0.0 0.0 -10.0804 Stress Stress Total Total Total Total Total Total d d d benchmark 0.0 -12.7829 6.61 6.61 6.61 6.61 2.78 2.78 0.0 0.0 0.0 test 0.0 -12.7854 6.61 6.61 6.61 6.61 2.78 2.78 0.0 0.0 0.0 d d d dEtot/dlogE f f f f f f p p p p benchmark 0.0 2.36 2.36 -22.328614 0.0 0.0 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 test 0.0 2.36 2.36 -22.328614 0.0 0.0 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 p p s s s s s s benchmark 0.25 0.25 1.86 1.86 1.86 1.86 0.17 0.17 test 0.25 0.25 1.86 1.86 1.86 1.86 0.17 0.17 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename TiO2-geom-1-lbfgs.param .param) 2> test.err.141216.inp=TiO2-geom-1-lbfgs.param >&2 && mv $(basename TiO2-geom-1-lbfgs.param .param).castep test.out.141216.inp=TiO2-geom-1-lbfgs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=TiO2-geom-1-lbfgs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=TiO2-geom-1-lbfgs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. Passed. Charge Charge Charge Charge Charge Charge Energy benchmark -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2293.0007094 test -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2293.0007094 Energy Energy Energy Energy benchmark -2293.30447395 -2293.72447028 -2293.68741325 -2293.65374474 test -2293.30447395 -2293.72447028 -2293.68732673 -2293.65380606 Energy Force Force Force Force Force Force benchmark -2293.67273575 -0.30173 -0.30173 0.0 0.30173 0.30173 -0.0 test -2293.67258043 -0.3017 -0.3017 -0.0 0.3017 0.3017 0.0 Force Force Force Force Force Force Force benchmark -0.30173 0.30173 -0.0 0.30173 -0.30173 0.0 0.0 test -0.3017 0.3017 -0.0 0.3017 -0.3017 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 0.0 0.0 0.29761 0.29761 test 0.0 0.0 0.0 0.0 0.0 0.29758 0.29758 Force Force Force Force Force Force Force benchmark 0.0 -0.29761 -0.29761 -0.0 0.29761 -0.29761 0.0 test 0.0 -0.29758 -0.29758 -0.0 0.29758 -0.29758 0.0 Force Force Force Force Force Force Force benchmark -0.29761 0.29761 0.0 0.0 0.0 0.0 0.0 test -0.29758 0.29758 -0.0 0.0 0.0 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.02029 0.02029 0.0 -0.02029 -0.02029 test 0.0 0.0 0.02018 0.02018 -0.0 -0.02018 -0.02018 Force Force Force Force Force Force Force benchmark -0.0 0.02029 -0.02029 -0.0 -0.02029 0.02029 0.0 test 0.0 0.02018 -0.02018 0.0 -0.02018 0.02018 -0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 0.0 0.0 0.0 -0.0017 test 0.0 0.0 0.0 0.0 0.0 0.0 -0.00162 Force Force Force Force Force Force Force benchmark -0.0017 0.0 0.0017 0.0017 -0.0 -0.0017 0.0017 test -0.00162 0.0 0.00162 0.00162 -0.0 -0.00162 0.00162 Force Force Force Force Force Force Force benchmark -0.0 0.0017 -0.0017 0.0 0.0 0.0 0.0 test 0.0 0.00162 -0.00162 -0.0 0.0 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 -0.0017 -0.0017 0.0 0.0017 test 0.0 0.0 0.0 -0.00162 -0.00162 0.0 0.00162 Force Force Force Force Force Force Force benchmark 0.0017 -0.0 -0.0017 0.0017 -0.0 0.0017 -0.0017 test 0.00162 -0.0 -0.00162 0.00162 0.0 0.00162 -0.00162 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test -0.0 0.0 0.0 0.0 0.0 0.0 0.0 Identity_Diff Identity_Diff Ion Ion Ion Ion Ion Ion PS_Energy benchmark 0.0 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 test 0.0 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 PS_Energy Pseudo Pseudo Species Species Species Species Species benchmark -262.9646 O Ti O O O O Ti test -262.9646 O Ti O O O O Ti Species Stress Stress Stress Stress Stress Stress Stress benchmark Ti -10.0777 0.0 0.0 -10.0777 0.0 -12.7829 -10.0777 test Ti -10.0804 0.0 0.0 -10.0804 0.0 -12.7854 -10.0804 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 0.0 -10.0777 0.0 -12.7829 -10.0777 0.0 test 0.0 0.0 -10.0804 0.0 -12.7854 -10.0804 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -10.0777 0.0 -12.7829 -10.0777 0.0 0.0 test 0.0 -10.0804 0.0 -12.7854 -10.0804 0.0 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -10.0777 0.0 -12.7829 -10.0777 0.0 0.0 -10.0777 test -10.0804 0.0 -12.7854 -10.0804 0.0 0.0 -10.0804 Stress Stress Total Total Total Total Total Total d d d benchmark 0.0 -12.7829 6.61 6.61 6.61 6.61 2.78 2.78 0.0 0.0 0.0 test 0.0 -12.7854 6.61 6.61 6.61 6.61 2.78 2.78 0.0 0.0 0.0 d d d dEtot/dlogE f f f f f f p p p p benchmark 0.0 2.36 2.36 -22.328614 0.0 0.0 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 test 0.0 2.36 2.36 -22.328614 0.0 0.0 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 p p s s s s s s benchmark 0.25 0.25 1.86 1.86 1.86 1.86 0.17 0.17 test 0.25 0.25 1.86 1.86 1.86 1.86 0.17 0.17 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename TiO2-geom-2-bfgs.param .param) 2> test.err.141216.inp=TiO2-geom-2-bfgs.param >&2 && mv $(basename TiO2-geom-2-bfgs.param .param).castep test.out.141216.inp=TiO2-geom-2-bfgs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=TiO2-geom-2-bfgs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=TiO2-geom-2-bfgs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. Passed. Charge Charge Charge Charge Charge Charge Energy benchmark -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2289.51463319 test -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2289.51478143 Energy Force Force Force Force Force Force benchmark -2293.67273406 -6.31714 -6.31714 -0.0 6.31714 6.31714 0.0 test -2293.67257881 -6.31677 -6.31677 -0.0 6.31677 6.31677 0.0 Force Force Force Force Force Force Force benchmark -6.31714 6.31714 0.0 6.31714 -6.31714 0.0 0.0 test -6.31677 6.31677 -0.0 6.31677 -6.31677 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 0.0 0.0 -0.00051 -0.00051 test 0.0 0.0 0.0 0.0 0.0 -0.0005 -0.0005 Force Force Force Force Force Force Force benchmark 0.0 0.00051 0.00051 -0.0 -0.00051 0.00051 0.0 test -0.0 0.0005 0.0005 0.0 -0.0005 0.0005 0.0 Force Force Force Force Force Force Force benchmark 0.00051 -0.00051 -0.0 0.0 0.0 0.0 0.0 test 0.0005 -0.0005 0.0 0.0 0.0 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 -0.00051 -0.00051 0.0 0.00051 0.00051 test 0.0 0.0 -0.0005 -0.0005 -0.0 0.0005 0.0005 Force Force Force Force Force Force Force benchmark -0.0 -0.00051 0.00051 0.0 0.00051 -0.00051 -0.0 test 0.0 -0.0005 0.0005 0.0 0.0005 -0.0005 0.0 Force Force Force Force Force Force Identity_Diff benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 Identity_Diff Ion Ion Ion Ion Ion Ion PS_Energy PS_Energy Pseudo benchmark 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 -262.9646 O test 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 -262.9646 O Pseudo Species Species Species Species Species Species Stress benchmark Ti O O O O Ti Ti -31.187 test Ti O O O O Ti Ti -31.1823 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 0.0 -31.187 0.0 -71.7825 -31.187 0.0 test 0.0 0.0 -31.1823 0.0 -71.772 -31.1823 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -31.187 0.0 -71.7825 -31.187 0.0 0.0 test 0.0 -31.1823 0.0 -71.772 -31.1823 0.0 0.0 Stress Stress Stress Total Total Total Total Total Total d benchmark -31.187 0.0 -71.7825 6.61 6.61 6.61 6.61 2.78 2.78 0.0 test -31.1823 0.0 -71.772 6.61 6.61 6.61 6.61 2.78 2.78 0.0 d d d d d f f f f f f p p p p benchmark 0.0 0.0 0.0 2.36 2.36 0.0 0.0 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 test 0.0 0.0 0.0 2.36 2.36 0.0 0.0 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 p p s s s s s s benchmark 0.25 0.25 1.86 1.86 1.86 1.86 0.17 0.17 test 0.25 0.25 1.86 1.86 1.86 1.86 0.17 0.17 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename TiO2-geom-2-lbfgs.param .param) 2> test.err.141216.inp=TiO2-geom-2-lbfgs.param >&2 && mv $(basename TiO2-geom-2-lbfgs.param .param).castep test.out.141216.inp=TiO2-geom-2-lbfgs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=TiO2-geom-2-lbfgs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=TiO2-geom-2-lbfgs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. Passed. Charge Charge Charge Charge Charge Charge Energy Force benchmark -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2293.66769243 -0.00061 test -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2293.66772174 -0.00059 Force Force Force Force Force Force Force benchmark -0.00061 0.0 0.00061 0.00061 -0.0 -0.00061 0.00061 test -0.00059 -0.0 0.00059 0.00059 0.0 -0.00059 0.00059 Force Force Force Force Force Force Force benchmark -0.0 0.00061 -0.00061 0.0 0.0 0.0 0.0 test 0.0 0.00059 -0.00059 -0.0 0.0 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 -0.00061 -0.00061 0.0 0.00061 test 0.0 0.0 0.0 -0.00059 -0.00059 -0.0 0.00059 Force Force Force Force Force Force Force benchmark 0.00061 -0.0 -0.00061 0.00061 -0.0 0.00061 -0.00061 test 0.00059 0.0 -0.00059 0.00059 0.0 0.00059 -0.00059 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test -0.0 0.0 0.0 0.0 0.0 0.0 0.0 Identity_Diff Identity_Diff Ion Ion Ion Ion Ion Ion PS_Energy benchmark 0.0 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 test 0.0 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 PS_Energy Pseudo Pseudo Species Species Species Species Species benchmark -262.9646 O Ti O O O O Ti test -262.9646 O Ti O O O O Ti Species Stress Stress Stress Stress Stress Stress benchmark Ti -0.038605 0.0 0.0 -0.038605 0.0 0.05596 test Ti -0.035556 0.0 -0.0 -0.035556 0.0 0.05847 Stress Stress Stress Stress Stress Stress Total benchmark -0.038605 0.0 0.0 -0.038605 0.0 0.05596 6.61 test -0.035556 0.0 -0.0 -0.035556 0.0 0.05847 6.61 Total Total Total Total Total d d d d d d f f benchmark 6.61 6.61 6.61 2.78 2.78 0.0 0.0 0.0 0.0 2.36 2.36 0.0 0.0 test 6.61 6.61 6.61 2.78 2.78 0.0 0.0 0.0 0.0 2.36 2.36 0.0 0.0 f f f f p p p p p p s s s s s benchmark 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 0.25 0.25 1.86 1.86 1.86 1.86 0.17 test 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 0.25 0.25 1.86 1.86 1.86 1.86 0.17 s benchmark 0.17 test 0.17 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename TiO2-geom-3-cst-bin.param .param) 2> test.err.141216.inp=TiO2-geom-3-cst-bin.param >&2 && mv $(basename TiO2-geom-3-cst-bin.param .param).castep test.out.141216.inp=TiO2-geom-3-cst-bin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=TiO2-geom-3-cst-bin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=TiO2-geom-3-cst-bin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. Passed. Charge Charge Charge Charge Charge Charge Eigenvalue Eigenvalue benchmark -0.61 -0.61 -0.61 -0.61 1.22 1.22 -27.188724 -26.501427 test -0.61 -0.61 -0.61 -0.61 1.22 1.22 -27.188724 -26.501427 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -25.978406 -25.872518 -15.127621 -14.423902 -13.758976 -13.383824 test -25.978406 -25.872518 -15.127621 -14.423902 -13.758976 -13.383824 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -13.264562 -12.686415 -12.029939 -11.374908 -11.239109 -10.664205 test -13.264562 -12.686415 -12.029939 -11.374908 -11.239109 -10.664205 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -10.620193 -9.939324 -26.574068 -26.220595 -26.113659 -26.047634 test -10.620193 -9.939324 -26.574068 -26.220595 -26.113659 -26.047634 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -14.228076 -14.146601 -14.138873 -13.706541 -13.438069 -12.650557 test -14.228076 -14.146601 -14.138873 -13.706541 -13.438069 -12.650557 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -12.323678 -12.026851 -11.700374 -11.190076 -10.874773 -10.245252 test -12.323678 -12.026851 -11.700374 -11.190076 -10.874773 -10.245252 Energy Energy Force Force Force Force benchmark -2289.51727758 -2293.67257822 -6.3141 -6.3141 -0.0 6.3141 test -2289.5172776 -2293.67257822 -6.31404 -6.31404 -0.0 6.31404 Force Force Force Force Force Force Force benchmark 6.3141 0.0 -6.3141 6.3141 -0.0 6.3141 -6.3141 test 6.31404 0.0 -6.31404 6.31404 -0.0 6.31404 -6.31404 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 Force Force Force Force Force Force Force benchmark -0.00013 -0.00013 0.0 0.00013 0.00013 -0.0 -0.00013 test -0.00017 -0.00017 0.0 0.00017 0.00017 -0.0 -0.00017 Force Force Force Force Force Force Force benchmark 0.00013 -0.0 0.00013 -0.00013 0.0 0.0 0.0 test 0.00017 0.0 0.00017 -0.00017 -0.0 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 0.0 -0.00013 -0.00013 0.0 test 0.0 0.0 0.0 0.0 -0.00017 -0.00017 0.0 Force Force Force Force Force Force Force benchmark 0.00013 0.00013 -0.0 -0.00013 0.00013 -0.0 0.00013 test 0.00017 0.00017 -0.0 -0.00017 0.00017 0.0 0.00017 Force Force Force Force Force Force Force benchmark -0.00013 0.0 0.0 0.0 0.0 0.0 0.0 test -0.00017 -0.0 0.0 0.0 0.0 0.0 0.0 Force Identity_Diff Identity_Diff Ion Ion Ion Ion Ion Ion PS_Energy benchmark 0.0 0.0 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 test 0.0 0.0 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 PS_Energy Pseudo Pseudo Species Species Species Species Species benchmark -262.9646 O Ti O O O O Ti test -262.9646 O Ti O O O O Ti Species Stress Stress Stress Stress Stress Stress Stress benchmark Ti -31.1622 0.0 0.0 -31.1622 0.0 -71.7248 -31.1622 test Ti -31.1619 0.0 0.0 -31.1619 0.0 -71.7248 -31.1619 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 0.0 -31.1622 0.0 -71.7248 -31.1622 0.0 test 0.0 0.0 -31.1619 0.0 -71.7248 -31.1619 0.0 Stress Stress Stress Stress Total Total Total Total Total benchmark 0.0 -31.1622 0.0 -71.7248 6.61 6.61 6.61 6.61 2.78 test 0.0 -31.1619 0.0 -71.7248 6.61 6.61 6.61 6.61 2.78 Total d d d d d d f f f f f f k benchmark 2.78 0.0 0.0 0.0 0.0 2.36 2.36 0.0 0.0 0.0 0.0 0.0 0.0 -0.25 test 2.78 0.0 0.0 0.0 0.0 2.36 2.36 0.0 0.0 0.0 0.0 0.0 0.0 -0.25 k k k k k p p p p p p s s benchmark -0.25 0.0 0.25 -0.25 0.333 4.75 4.75 4.75 4.75 0.25 0.25 1.86 1.86 test -0.25 0.0 0.25 -0.25 0.333 4.75 4.75 4.75 4.75 0.25 0.25 1.86 1.86 s s s s benchmark 1.86 1.86 0.17 0.17 test 1.86 1.86 0.17 0.17 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename TiO2-geom-4-reuse.param .param) 2> test.err.141216.inp=TiO2-geom-4-reuse.param >&2 && mv $(basename TiO2-geom-4-reuse.param .param).castep test.out.141216.inp=TiO2-geom-4-reuse.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=TiO2-geom-4-reuse.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=TiO2-geom-4-reuse.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. Passed. Charge Charge Charge Charge Charge Charge Energy Force benchmark -0.6 -0.6 -0.6 -0.6 1.2 1.2 -2296.09602549 0.05955 test -0.6 -0.6 -0.6 -0.6 1.2 1.2 -2296.09602444 0.06003 Force Force Force Force Force Force Force benchmark 0.05955 -0.0 -0.05955 -0.05955 0.0 0.05955 -0.05955 test 0.06003 0.0 -0.06003 -0.06003 0.0 0.06003 -0.06003 Force Force Force Force Force Force Force benchmark -0.0 -0.05955 0.05955 0.0 0.0 0.0 0.0 test -0.0 -0.06003 0.06003 0.0 0.0 0.0 0.0 Force Force Force FreeEnergy Identity_Diff Identity_Diff benchmark 0.0 0.0 0.0 -2296.09602549 0.0 0.0 test 0.0 0.0 0.0 -2296.09602444 0.0 0.0 Ion Ion Ion Ion Ion Ion PS_Energy PS_Energy Pseudo Pseudo Species benchmark 1.0 2.0 3.0 4.0 1.0 2.0 -428.6367 -262.9835 O Ti O test 1.0 2.0 3.0 4.0 1.0 2.0 -428.6367 -262.9835 O Ti O Species Species Species Species Species Total Total Total Total Total benchmark O O O Ti Ti 6.6 6.6 6.6 6.6 2.8 test O O O Ti Ti 6.6 6.6 6.6 6.6 2.8 Total d d d d d d f f f f f f p p benchmark 2.8 0.0 0.0 0.0 0.0 2.42 2.42 0.0 0.0 0.0 0.0 0.0 0.0 4.74 4.74 test 2.8 0.0 0.0 0.0 0.0 2.42 2.42 0.0 0.0 0.0 0.0 0.0 0.0 4.74 4.74 p p p p s s s s s s benchmark 4.74 4.74 0.1 0.1 1.86 1.86 1.86 1.86 0.28 0.28 test 4.74 4.74 0.1 0.1 1.86 1.86 1.86 1.86 0.28 0.28 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-phonon-cont-from-3.1.param .param) 2> test.err.141216.inp=Si2-phonon-cont-from-3.1.param >&2 && mv $(basename Si2-phonon-cont-from-3.1.param .param).castep test.out.141216.inp=Si2-phonon-cont-from-3.1.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation-Oldversion Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phonon-cont-from-3.1.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation-Oldversion. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phonon-cont-from-3.1.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation-Oldversion. Passed. Born Born Born Born Born Born Born benchmark -1.01585 0.0 0.0 0.0 -1.01585 0.0 0.0 test -1.01585 0.0 0.0 0.0 -1.01585 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 -1.01585 -1.01585 0.0 0.0 0.0 -1.01585 test 0.0 -1.01585 -1.01585 0.0 0.0 0.0 -1.01585 Born Born Born Born Charge Charge Force Force Force benchmark 0.0 0.0 0.0 -1.01585 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 0.0 -1.01585 0.0 0.0 0.0 0.0 0.0 Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy Phonon benchmark 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 test 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -0.026685 66.909 523.058 523.058 523.058 151.956 151.956 test -0.026685 66.909 523.058 523.058 523.058 151.956 151.956 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 416.931 416.931 466.401 466.401 106.508 106.508 380.478 test 416.931 416.931 466.401 466.401 106.508 106.508 380.478 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 416.054 499.774 499.774 210.227 210.227 360.175 360.175 test 416.054 499.774 499.774 210.227 210.227 360.175 360.175 Phonon Phonon Pseudo Species Species Species Species Total Total benchmark 468.736 468.736 Si Si Si Si Si 4.0 4.0 test 468.736 468.736 Si Si Si Si Si 4.0 4.0 d d f f ir ir ir ir ir ir p p q q q q benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 q q q q q q q q s s benchmark 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 test 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-phonon-cont-from-4.1.param .param) 2> test.err.141216.inp=Si2-phonon-cont-from-4.1.param >&2 && mv $(basename Si2-phonon-cont-from-4.1.param .param).castep test.out.141216.inp=Si2-phonon-cont-from-4.1.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation-Oldversion Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phonon-cont-from-4.1.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation-Oldversion. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phonon-cont-from-4.1.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation-Oldversion. Passed. Born Born Born Born Born Born Born Born benchmark -1.0158 0.0 0.0 0.0 -1.0158 0.0 0.0 0.0 test -1.0158 0.0 0.0 0.0 -1.0158 0.0 0.0 0.0 Born Born Born Born Born Born Born Born benchmark -1.0158 -1.0158 0.0 0.0 0.0 -1.0158 0.0 0.0 test -1.0158 -1.0158 0.0 0.0 0.0 -1.0158 0.0 0.0 Born Born Charge Charge Force Force Force Force Force Force benchmark 0.0 -1.0158 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 -1.0158 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 Identity_Diff Ion Ion Ion Ion PS_Energy Phonon Phonon Phonon benchmark 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 -0.026685 66.9068 test 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 -0.026685 66.9068 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 523.051 523.051 523.051 151.996 151.996 416.927 416.927 test 523.051 523.051 523.051 151.996 151.996 416.927 416.927 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 466.38 466.38 106.293 106.293 380.395 416.236 499.767 test 466.38 466.38 106.293 106.293 380.395 416.236 499.767 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 499.767 210.26 210.26 360.167 360.167 468.719 468.719 test 499.767 210.26 210.26 360.167 360.167 468.719 468.719 Pseudo Species Species Species Species Total Total d d f f ir benchmark Si Si Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.0 test Si Si Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.0 ir ir ir ir ir p p q q q q q q q q benchmark 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 0.5 0.0 0.5 0.5 test 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 0.5 0.0 0.5 0.5 q q q q s s benchmark 0.5 0.5 0.75 0.25 1.32 1.32 test 0.5 0.5 0.75 0.25 1.32 1.32 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-phonon-cont-from-5.0.param .param) 2> test.err.141216.inp=Si2-phonon-cont-from-5.0.param >&2 && mv $(basename Si2-phonon-cont-from-5.0.param .param).castep test.out.141216.inp=Si2-phonon-cont-from-5.0.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation-Oldversion Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phonon-cont-from-5.0.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation-Oldversion. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phonon-cont-from-5.0.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation-Oldversion. Passed. Born Born Born Born Born Born Born benchmark -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 test -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 test 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 Born Born Born Born Charge Charge Force Force Force benchmark 0.0 0.0 0.0 -1.01675 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 0.0 -1.01675 0.0 0.0 0.0 0.0 0.0 Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy Phonon benchmark 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 test 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -0.026685 66.9637 523.064 523.064 523.064 151.953 151.953 test -0.026685 66.9637 523.064 523.064 523.064 151.953 151.953 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 416.934 416.934 466.408 466.408 106.537 106.537 380.5 test 416.934 416.934 466.408 466.408 106.537 106.537 380.5 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 416.09 499.754 499.754 210.217 210.217 360.171 360.171 test 416.09 499.754 499.754 210.217 210.217 360.171 360.171 Phonon Phonon Pseudo Species Species Species Species Total Total benchmark 468.755 468.755 Si Si Si Si Si 4.0 4.0 test 468.755 468.755 Si Si Si Si Si 4.0 4.0 d d f f ir ir ir ir ir ir p p q q q q benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 q q q q q q q q s s benchmark 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 test 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-phonon-cont-from-5.5.param .param) 2> test.err.141216.inp=Si2-phonon-cont-from-5.5.param >&2 && mv $(basename Si2-phonon-cont-from-5.5.param .param).castep test.out.141216.inp=Si2-phonon-cont-from-5.5.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation-Oldversion Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phonon-cont-from-5.5.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation-Oldversion. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phonon-cont-from-5.5.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation-Oldversion. Passed. Born Born Born Born Born Born Born benchmark -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 test -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 test 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 Born Born Born Born Charge Charge Force Force Force benchmark 0.0 0.0 0.0 -1.01675 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 0.0 -1.01675 0.0 0.0 0.0 0.0 0.0 Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy Phonon benchmark 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 test 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -0.026685 66.9637 523.064 523.064 523.064 151.953 151.953 test -0.026685 66.9637 523.064 523.064 523.064 151.953 151.953 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 416.934 416.934 466.408 466.408 106.537 106.537 380.5 test 416.934 416.934 466.408 466.408 106.537 106.537 380.5 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 416.09 499.754 499.754 210.217 210.217 360.171 360.171 test 416.09 499.754 499.754 210.217 210.217 360.171 360.171 Phonon Phonon Pseudo Species Species Species Species Total Total benchmark 468.755 468.755 Si Si Si Si Si 4.0 4.0 test 468.755 468.755 Si Si Si Si Si 4.0 4.0 d d f f ir ir ir ir ir ir p p q q q q benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 q q q q q q q q s s benchmark 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 test 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-phonon-cont-from-6.0.param .param) 2> test.err.141216.inp=Si2-phonon-cont-from-6.0.param >&2 && mv $(basename Si2-phonon-cont-from-6.0.param .param).castep test.out.141216.inp=Si2-phonon-cont-from-6.0.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation-Oldversion Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phonon-cont-from-6.0.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation-Oldversion. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phonon-cont-from-6.0.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation-Oldversion. Passed. Born Born Born Born Born Born Born benchmark -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 test -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 test 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 Born Born Born Born Charge Charge Force Force Force benchmark 0.0 0.0 0.0 -1.01675 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 0.0 -1.01675 0.0 0.0 0.0 0.0 0.0 Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy Phonon benchmark 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 test 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -0.026685 66.9637 523.065 523.065 523.065 151.995 151.995 test -0.026685 66.9637 523.065 523.065 523.065 151.995 151.995 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 416.934 416.934 466.394 466.394 106.516 106.516 380.503 test 416.934 416.934 466.394 466.394 106.516 106.516 380.503 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 416.063 499.769 499.769 210.209 210.209 360.184 360.184 test 416.063 499.769 499.769 210.209 210.209 360.184 360.184 Phonon Phonon Pseudo Species Species Species Species Total Total benchmark 468.749 468.749 Si Si Si Si Si 4.0 4.0 test 468.749 468.749 Si Si Si Si Si 4.0 4.0 d d f f ir ir ir ir ir ir p p q q q q benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 q q q q q q q q s s benchmark 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 test 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-phonon-cont-from-6.1.param .param) 2> test.err.141216.inp=Si2-phonon-cont-from-6.1.param >&2 && mv $(basename Si2-phonon-cont-from-6.1.param .param).castep test.out.141216.inp=Si2-phonon-cont-from-6.1.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation-Oldversion Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phonon-cont-from-6.1.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation-Oldversion. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phonon-cont-from-6.1.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation-Oldversion. Passed. Born Born Born Born Born Born Born benchmark -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 test -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 test 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 Born Born Born Born Charge Charge Force Force Force benchmark 0.0 0.0 0.0 -1.01675 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 0.0 -1.01675 0.0 0.0 0.0 0.0 0.0 Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy Phonon benchmark 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 test 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -0.026685 66.9637 523.065 523.065 523.065 151.995 151.995 test -0.026685 66.9637 523.065 523.065 523.065 151.995 151.995 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 416.934 416.934 466.394 466.394 106.516 106.516 380.503 test 416.934 416.934 466.394 466.394 106.516 106.516 380.503 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 416.063 499.769 499.769 210.209 210.209 360.184 360.184 test 416.063 499.769 499.769 210.209 210.209 360.184 360.184 Phonon Phonon Pseudo Species Species Species Species Total Total benchmark 468.749 468.749 Si Si Si Si Si 4.0 4.0 test 468.749 468.749 Si Si Si Si Si 4.0 4.0 d d f f ir ir ir ir ir ir p p q q q q benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 q q q q q q q q s s benchmark 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 test 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename test.param .param) -dryrun 2> test.err.141216.inp=test.param.args=-dryrun >&2 && mv $(basename test.param .param).castep test.out.141216.inp=test.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Inputs Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=test.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Inputs. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=test.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Inputs. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -102.1518 Si test 0.0 -102.1518 Si Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename test2.param .param) -dryrun 2> test.err.141216.inp=test2.param.args=-dryrun >&2 && mv $(basename test2.param .param).castep test.out.141216.inp=test2.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Inputs Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=test2.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Inputs. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=test2.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Inputs. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -102.1518 Si test 0.0 -102.1518 Si Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename test2b.param .param) -dryrun 2> test.err.141216.inp=test2b.param.args=-dryrun >&2 && mv $(basename test2b.param .param).castep test.out.141216.inp=test2b.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Inputs Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=test2b.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Inputs. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=test2b.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Inputs. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -102.1518 Si test 0.0 -102.1518 Si Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-bandpar.param .param) 2> test.err.141216.inp=Si2-bandpar.param >&2 && mv $(basename Si2-bandpar.param .param).castep test.out.141216.inp=Si2-bandpar.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Parallel Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-bandpar.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Parallel. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-bandpar.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Parallel. Passed. Energy Force Force Force Force Force Force Identity_Diff benchmark -215.12804997 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test -215.12804997 -0.0 0.0 0.0 0.0 0.0 -0.0 0.0 PS_Energy Pseudo benchmark -101.58 Si test -101.58 Si Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si8-bandpar-allbands.param .param) 2> test.err.141216.inp=Si8-bandpar-allbands.param >&2 && mv $(basename Si8-bandpar-allbands.param .param).castep test.out.141216.inp=Si8-bandpar-allbands.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Parallel Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-bandpar-allbands.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Parallel. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-bandpar-allbands.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Parallel. Passed. Energy Force Force Force Force Force Force Force Force Force benchmark -864.3948225 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test -864.39482245 0.0 0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 Force Force Force Force Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 -0.0 0.0 -0.0 -0.0 0.0 0.0 -0.0 0.0 test -0.0 0.0 0.0 0.0 -0.0 0.0 -0.0 0.0 0.0 0.0 0.0 Force Force Force Force Identity_Diff PS_Energy Pseudo benchmark -0.0 -0.0 0.0 0.0 0.0 -102.1063 Si test 0.0 -0.0 0.0 0.0 0.0 -102.1063 Si Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Al_PhonDOS.param .param) 2> test.err.141216.inp=Al_PhonDOS.param >&2 && mv $(basename Al_PhonDOS.param .param).castep test.out.141216.inp=Al_PhonDOS.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Al-supercell Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Al_PhonDOS.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Al-supercell. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Al_PhonDOS.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Al-supercell. Passed. Energy Force Force Force FreeEnergy Identity_Diff PS_Energy benchmark -56.34315102 0.0 0.0 0.0 -56.34611062 0.0 -52.2584 test -56.34315101 0.0 0.0 0.0 -56.34611061 0.0 -52.2584 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 133.545 133.545 317.514 138.121 142.562 306.947 147.821 test 133.542 133.542 317.513 138.118 142.559 306.945 147.817 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 167.595 288.205 158.98 184.17 275.022 168.111 178.694 test 167.592 288.203 158.975 184.166 275.02 168.105 178.689 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 279.879 172.808 172.808 288.421 171.96 184.532 288.054 test 279.877 172.801 172.801 288.419 171.954 184.526 288.052 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 165.762 207.112 279.356 155.717 211.242 280.908 144.594 test 165.756 207.107 279.354 155.711 211.238 280.905 144.589 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 184.331 300.027 136.075 151.474 315.007 123.883 150.006 test 184.328 300.025 136.072 151.471 315.006 123.88 150.004 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 298.643 128.406 167.87 281.58 145.01 181.155 267.409 test 298.642 128.402 167.867 281.578 145.006 181.151 267.407 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 161.367 178.632 269.88 174.973 187.443 283.493 173.382 test 161.361 178.627 269.878 174.966 187.438 283.491 173.376 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 211.34 276.456 163.572 230.632 268.485 150.805 210.107 test 211.335 276.453 163.567 230.629 268.482 150.8 210.104 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 285.633 140.687 174.376 302.339 114.124 184.171 268.227 test 285.63 140.683 174.373 302.337 114.12 184.168 268.225 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 122.679 190.403 260.972 166.92 202.245 275.807 178.38 test 122.675 190.4 260.97 166.915 202.241 275.805 178.374 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 220.077 268.208 177.931 242.709 252.965 165.82 228.62 test 220.073 268.206 177.925 242.705 252.962 165.815 228.617 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 267.257 153.257 198.37 283.399 132.728 191.162 292.371 test 267.254 153.253 198.367 283.397 132.724 191.159 292.369 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 138.944 209.956 276.106 155.895 210.767 269.874 130.256 test 138.94 209.953 276.104 155.891 210.763 269.872 130.252 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 221.474 268.863 122.726 122.726 291.791 124.64 129.814 test 221.472 268.86 122.723 122.723 291.79 124.637 129.811 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 275.095 141.945 145.808 257.507 154.614 159.752 254.779 test 275.093 141.942 145.805 257.506 154.609 159.748 254.778 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 164.103 164.103 268.26 157.564 238.906 265.41 145.432 test 164.097 164.097 268.259 157.558 238.903 265.407 145.427 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 230.237 273.707 102.836 137.995 259.565 109.017 152.321 test 230.234 273.704 102.833 137.992 259.564 109.014 152.318 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 243.245 132.841 158.309 240.859 152.733 242.799 260.402 test 243.244 132.837 158.305 240.857 152.728 242.796 260.399 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 92.6707 159.183 235.177 101.965 101.965 242.429 100.742 test 92.6676 159.181 235.175 101.962 101.962 242.428 100.74 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 112.008 222.368 125.31 127.828 212.22 143.439 143.439 test 112.006 222.367 125.307 127.825 212.219 143.435 143.435 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 227.29 75.6045 116.03 202.275 90.1661 124.843 195.497 test 227.289 75.6022 116.028 202.274 90.1636 124.841 195.496 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 72.9425 72.9425 173.426 76.7941 86.759 154.382 107.866 test 72.9408 72.9408 173.425 76.7924 86.7572 154.381 107.863 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 107.866 165.962 48.0873 83.2479 137.173 38.011 38.011 test 107.863 165.961 48.0858 83.2465 137.172 38.0101 38.0101 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 90.374 58.2135 58.2135 87.7998 -0.027226 -0.027226 -0.027226 test 90.3735 58.2124 58.2124 87.7995 -0.027226 -0.027226 -0.027226 Pseudo q q q q q q q q q benchmark Al 0.455 0.455 0.455 0.455 0.455 0.364 0.455 0.455 0.273 test Al 0.455 0.455 0.455 0.455 0.455 0.364 0.455 0.455 0.273 q q q q q q q q q q benchmark 0.455 0.455 0.182 0.455 0.455 0.091 0.455 0.455 0.0 0.455 test 0.455 0.455 0.182 0.455 0.455 0.091 0.455 0.455 0.0 0.455 q q q q q q q q q q benchmark 0.455 -0.091 0.455 0.455 -0.182 0.455 0.455 -0.273 0.455 0.455 test 0.455 -0.091 0.455 0.455 -0.182 0.455 0.455 -0.273 0.455 0.455 q q q q q q q q q q benchmark -0.364 0.455 0.455 -0.455 0.455 0.364 0.364 0.455 0.364 0.273 test -0.364 0.455 0.455 -0.455 0.455 0.364 0.364 0.455 0.364 0.273 q q q q q q q q q q benchmark 0.455 0.364 0.182 0.455 0.364 0.091 0.455 0.364 -0.091 0.455 test 0.455 0.364 0.182 0.455 0.364 0.091 0.455 0.364 -0.091 0.455 q q q q q q q q q q benchmark 0.364 -0.182 0.455 0.364 -0.273 0.455 0.364 -0.364 0.455 0.364 test 0.364 -0.182 0.455 0.364 -0.273 0.455 0.364 -0.364 0.455 0.364 q q q q q q q q q q benchmark -0.455 0.455 0.273 0.273 0.455 0.273 0.182 0.455 0.273 -0.091 test -0.455 0.455 0.273 0.273 0.455 0.273 0.182 0.455 0.273 -0.091 q q q q q q q q q q benchmark 0.455 0.273 -0.182 0.455 0.273 -0.273 0.455 0.273 -0.364 0.455 test 0.455 0.273 -0.182 0.455 0.273 -0.273 0.455 0.273 -0.364 0.455 q q q q q q q q q q benchmark 0.273 -0.455 0.455 -0.182 -0.182 0.455 -0.182 -0.273 0.455 -0.182 test 0.273 -0.455 0.455 -0.182 -0.182 0.455 -0.182 -0.273 0.455 -0.182 q q q q q q q q q q benchmark -0.364 0.455 -0.273 -0.273 0.364 0.364 0.364 0.364 0.364 0.273 test -0.364 0.455 -0.273 -0.273 0.364 0.364 0.364 0.364 0.364 0.273 q q q q q q q q q q benchmark 0.364 0.364 0.182 0.364 0.364 0.091 0.364 0.364 0.0 0.364 test 0.364 0.364 0.182 0.364 0.364 0.091 0.364 0.364 0.0 0.364 q q q q q q q q q q benchmark 0.364 -0.273 0.364 0.364 -0.364 0.364 0.273 0.273 0.364 0.273 test 0.364 -0.273 0.364 0.364 -0.364 0.364 0.273 0.273 0.364 0.273 q q q q q q q q q q benchmark 0.182 0.364 0.273 0.091 0.364 0.273 -0.364 0.364 0.182 0.182 test 0.182 0.364 0.273 0.091 0.364 0.273 -0.364 0.364 0.182 0.182 q q q q q q q q q q benchmark 0.273 0.273 0.273 0.273 0.273 0.182 0.273 0.273 0.091 0.273 test 0.273 0.273 0.273 0.273 0.273 0.182 0.273 0.273 0.091 0.273 q q q q q q q q q q benchmark 0.273 0.0 0.273 0.182 0.182 0.273 0.182 0.091 0.182 0.182 test 0.273 0.0 0.273 0.182 0.182 0.273 0.182 0.091 0.182 0.182 q q q q q q q q q q benchmark 0.182 0.182 0.182 0.091 0.182 0.182 0.0 0.182 0.091 0.091 test 0.182 0.182 0.182 0.091 0.182 0.182 0.0 0.182 0.091 0.091 q q q q q q q q q benchmark 0.091 0.091 0.091 0.091 0.091 0.0 0.0 0.0 0.0 test 0.091 0.091 0.091 0.091 0.091 0.0 0.0 0.0 0.0 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename BC2N-Pmm2-Raman.param .param) 2> test.err.141216.inp=BC2N-Pmm2-Raman.param >&2 && mv $(basename BC2N-Pmm2-Raman.param .param).castep test.out.141216.inp=BC2N-Pmm2-Raman.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/BC2N-Raman Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=BC2N-Pmm2-Raman.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/BC2N-Raman. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=BC2N-Pmm2-Raman.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/BC2N-Raman. Passed. Born Born Born Born Born Born Born benchmark 1.10729 0.0 0.0 0.0 1.29414 0.0 0.0 test 1.10729 0.0 0.0 0.0 1.29414 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 1.34899 1.4083 0.0 0.0 0.0 1.02891 test 0.0 1.34899 1.4083 0.0 0.0 0.0 1.02891 Born Born Born Born Born Born Born benchmark 0.0 0.0 0.0 1.01683 -0.99397 0.0 0.0 test 0.0 0.0 0.0 1.01683 -0.99397 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 -0.70327 0.0 0.0 0.0 -0.87552 -1.52161 test 0.0 -0.70327 0.0 0.0 0.0 -0.87552 -1.52161 Born Born Born Born Born Born Born benchmark 0.0 0.0 0.0 -1.61978 0.0 0.0 0.0 test 0.0 0.0 0.0 -1.61978 0.0 0.0 0.0 Born Charge Charge Charge Charge Energy Force Force benchmark -1.4903 0.45 0.19 -0.28 -0.36 -660.68057738 0.0 0.0 test -1.4903 0.45 0.19 -0.28 -0.36 -660.68057738 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.00092 0.0 0.0 0.00081 0.0 0.0 3e-05 test 0.00092 0.0 0.0 0.00081 0.0 0.0 3e-05 Force Force Force Identity_Diff Identity_Diff Identity_Diff benchmark 0.0 0.0 -0.00176 0.0 0.0 0.0 test 0.0 0.0 -0.00176 0.0 0.0 0.0 Ion Ion Ion Ion Ion Ion Ion Ion PS_Energy PS_Energy PS_Energy benchmark 1.0 1.0 2.0 1.0 1.0 1.0 2.0 1.0 -70.1517 -145.2891 -260.5166 test 1.0 1.0 2.0 1.0 1.0 1.0 2.0 1.0 -70.1517 -145.2891 -260.5166 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -0.049572 -0.04047 -0.028618 711.648 716.049 746.86 952.537 test -0.049572 -0.04047 -0.028618 711.647 716.049 746.86 952.537 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 1135.45 1161.62 1179.35 1201.69 1290.77 -0.049572 -0.04047 test 1135.45 1161.62 1179.35 1201.69 1290.77 -0.049572 -0.04047 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 0.461853 711.648 716.049 746.86 952.537 1156.02 1161.62 test 0.461851 711.647 716.049 746.86 952.537 1156.02 1161.62 Phonon Phonon Phonon Pseudo Pseudo Pseudo Raman Raman benchmark 1179.35 1204.94 1362.22 B C N 0.0 0.0 test 1179.35 1204.94 1362.23 B C N 0.0 0.0 Raman Raman Raman Raman Raman Raman Raman benchmark 0.0 20.9889 1.72378 1.50062 0.0154863 19.8209 0.0199432 test 0.0 20.9516 1.71742 1.55319 0.0 19.8199 0.0 Raman Raman Raman Species Species Species Species Species benchmark 16.182 1.84546 54.5364 B C C N B test 16.0271 1.84357 54.5858 B C C N B Species Species Species Total Total Total Total d d d d f benchmark C C N 2.55 3.81 4.28 5.36 0.0 0.0 0.0 0.0 0.0 test C C N 2.55 3.81 4.28 5.36 0.0 0.0 0.0 0.0 0.0 f f f ir ir ir ir ir ir benchmark 0.0 0.0 0.0 0.0 0.0 0.0 4.48448 0.04014 0.710538 test 0.0 0.0 0.0 0.0 0.0 0.0 4.48447 0.04014 0.710546 ir ir ir ir ir ir ir benchmark 2.70787 3.34809 8.13112 6.94243 0.453033 7.19898 0.0 test 2.70787 3.34809 8.13112 6.94243 0.453033 7.19898 0.0 ir ir ir ir ir ir ir benchmark 0.0 0.0 4.48448 0.04014 0.710538 2.70787 1.25534 test 0.0 0.0 4.48447 0.04014 0.710546 2.70787 1.25534 ir ir ir ir p p p p q q q benchmark 8.13112 6.94243 0.262452 9.48231 1.95 2.72 3.19 3.88 0.0 0.0 0.0 test 8.13112 6.94243 0.262453 9.4823 1.95 2.72 3.19 3.88 0.0 0.0 0.0 q q q s s s s benchmark 0.0 0.0 0.0 0.6 1.09 1.1 1.48 test 0.0 0.0 0.0 0.6 1.09 1.1 1.48 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename CV-PhonDOS-111.param .param) 2> test.err.141216.inp=CV-PhonDOS-111.param >&2 && mv $(basename CV-PhonDOS-111.param .param).castep test.out.141216.inp=CV-PhonDOS-111.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/CV-realspace Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=CV-PhonDOS-111.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/CV-realspace. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=CV-PhonDOS-111.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/CV-realspace. Passed. Energy Force Force Force Force Force Force FreeEnergy benchmark -315.23938491 0.0 0.0 0.0 0.0 0.0 0.0 -315.25220721 test -315.2393169 0.0 0.0 0.0 0.0 0.0 0.0 -315.25213924 Identity_Diff Identity_Diff PS_Energy PS_Energy Phonon Phonon benchmark 0.0 0.0 -144.3307 -153.6437 -5199.07 -5199.07 test 0.0 0.0 -144.3307 -153.6437 -5199.1 -5199.1 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -5199.07 -1885.92 -1885.92 -1885.92 -4989.22 -4989.22 -4989.22 test -5199.1 -1885.88 -1885.88 -1885.88 -4989.25 -4989.25 -4989.25 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -2386.36 -2386.36 -2386.36 -5153.38 -5153.38 -5153.38 -2007.42 test -2386.32 -2386.32 -2386.32 -5153.41 -5153.41 -5153.41 -2007.37 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -2007.42 -2007.42 -5056.52 -5056.52 -5056.52 -2240.25 -2240.25 test -2007.37 -2007.37 -5056.54 -5056.54 -5056.54 -2240.21 -2240.21 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -2240.25 -5054.44 -5054.44 -5054.44 -2244.93 -2244.93 -2244.93 test -2240.21 -5054.47 -5054.47 -5054.47 -2244.89 -2244.89 -2244.89 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -4998.02 -4998.02 -4998.02 -2367.89 -2367.89 -2367.89 -5322.97 test -4998.04 -4998.04 -4998.04 -2367.86 -2367.86 -2367.86 -5322.98 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -5322.97 -5322.97 -1501.01 -1501.01 -1501.01 -5470.05 -5470.05 test -5322.98 -5322.98 -1501.0 -1501.0 -1501.0 -5470.07 -5470.07 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -5470.05 -815.831 -815.831 -815.831 -5000.23 -5000.23 -5000.23 test -5470.07 -815.788 -815.788 -815.788 -5000.26 -5000.26 -5000.26 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -2363.2 -2363.2 -2363.2 -5093.55 -5093.55 -5093.55 -2154.71 test -2363.16 -2363.16 -2363.16 -5093.58 -5093.58 -5093.58 -2154.66 Phonon Phonon Pseudo Pseudo q q q q q benchmark -2154.71 -2154.71 C V -0.375 -0.125 -0.125 -0.375 0.375 test -2154.66 -2154.66 C V -0.375 -0.125 -0.125 -0.375 0.375 q q q q q q q q q q benchmark 0.375 -0.125 -0.375 -0.375 -0.125 0.375 0.375 0.125 -0.375 -0.125 test 0.375 -0.125 -0.375 -0.375 -0.125 0.375 0.375 0.125 -0.375 -0.125 q q q q q q q q q q benchmark 0.125 -0.375 0.125 0.125 -0.125 -0.125 0.125 0.125 0.125 0.375 test 0.125 -0.375 0.125 0.125 -0.125 -0.125 0.125 0.125 0.125 0.375 q q q q q benchmark 0.125 -0.375 0.375 0.375 0.375 test 0.125 -0.375 0.375 0.375 0.375 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Fe-sc-small.param .param) 2> test.err.141216.inp=Fe-sc-small.param >&2 && mv $(basename Fe-sc-small.param .param).castep test.out.141216.inp=Fe-sc-small.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Fe-supercell Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Fe-sc-small.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Fe-supercell. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Fe-sc-small.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Fe-supercell. Passed. AbsSpin AbsSpin AbsSpin AbsSpin Charge Energy Energy benchmark 2.45859 4.95315 4.9531 4.9531 0.0 -866.05470161 -1732.14794576 test 2.45859 4.95315 4.9531 4.9531 0.0 -866.05470161 -1732.14794576 Energy Energy Force Force Force Force benchmark -1732.14781864 -1732.14781864 0.04481 0.0 0.0 -0.04481 test -1732.14781864 -1732.14781864 0.04481 -0.0 -0.0 -0.04481 Force Force Force Force Force Force Force benchmark -0.0 -0.0 -0.04481 0.0 0.0 0.04481 -0.0 test 0.0 0.0 -0.04481 0.0 -0.0 0.04481 0.0 Force Force Force Force Force Force Force benchmark -0.0 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -866.16715849 -1732.38582203 -1732.38570484 -1732.38570484 test -866.16715849 -1732.38582203 -1732.38570484 -1732.38570484 Identity_Diff Ion PS_Energy Phonon Phonon Phonon Phonon benchmark 0.0 1.0 -856.6553 -0.018924 -0.018924 -0.018924 74.328 test 0.0 1.0 -856.6553 -0.018924 -0.018924 -0.018924 74.328 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 74.328 74.328 143.591 143.591 143.591 203.068 203.068 test 74.328 74.328 143.591 143.591 143.591 203.068 203.068 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 203.068 248.706 248.706 248.706 277.396 277.396 277.396 test 203.068 248.706 248.706 248.706 277.396 277.396 277.396 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 287.181 287.181 287.181 276.966 276.966 276.966 251.141 test 287.181 287.181 287.181 276.966 276.966 276.966 251.141 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 251.141 251.141 222.735 222.735 222.735 206.042 206.042 test 251.141 251.141 222.735 222.735 222.735 206.042 206.042 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 206.042 203.068 203.068 203.068 200.049 200.049 200.049 test 206.042 203.068 203.068 203.068 200.049 200.049 200.049 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 181.28 181.28 181.28 139.289 139.289 139.289 75.9163 test 181.28 181.28 181.28 139.289 139.289 139.289 75.9163 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 75.9163 75.9163 -0.018924 -0.018924 -0.018924 77.7107 77.7107 test 75.9163 75.9163 -0.018924 -0.018924 -0.018924 77.7107 77.7107 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 77.7107 143.591 143.591 143.591 187.61 187.61 187.61 test 77.7107 143.591 143.591 143.591 187.61 187.61 187.61 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 203.068 203.068 203.068 203.068 203.068 203.068 203.068 test 203.068 203.068 203.068 203.068 203.068 203.068 203.068 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 203.068 203.068 203.068 203.068 203.068 203.068 203.068 test 203.068 203.068 203.068 203.068 203.068 203.068 203.068 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 203.068 203.068 203.068 203.068 203.068 203.068 203.068 test 203.068 203.068 203.068 203.068 203.068 203.068 203.068 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 217.429 217.429 217.429 248.706 248.706 248.706 276.467 test 217.429 217.429 217.429 248.706 248.706 248.706 276.467 Phonon Phonon Phonon Phonon Phonon Pseudo Species benchmark 276.467 276.467 287.181 287.181 287.181 Fe Fe test 276.467 276.467 287.181 287.181 287.181 Fe Fe Spin Spin Spin Spin Spin Total d f p q benchmark 2.30008 4.65058 4.65054 4.65054 2.3 8.0 6.63 0.0 0.72 0.0 test 2.30008 4.65058 4.65054 4.65054 2.3 8.0 6.63 0.0 0.72 0.0 q q q q q q q q q q benchmark 0.0 0.0 -0.083 0.083 0.083 -0.167 0.167 0.167 -0.25 0.25 test 0.0 0.0 -0.083 0.083 0.083 -0.167 0.167 0.167 -0.25 0.25 q q q q q q q q q q benchmark 0.25 -0.333 0.333 0.333 -0.417 0.417 0.417 -0.5 0.5 0.5 test 0.25 -0.333 0.333 0.333 -0.417 0.417 0.417 -0.5 0.5 0.5 q q q q q q q q q q benchmark -0.35 0.45 0.45 -0.2 0.4 0.4 -0.05 0.35 0.35 0.1 test -0.35 0.45 0.45 -0.2 0.4 0.4 -0.05 0.35 0.35 0.1 q q q q q q q q q q benchmark 0.3 0.3 0.25 0.25 0.25 0.2 0.2 0.2 0.15 0.15 test 0.3 0.3 0.25 0.25 0.25 0.2 0.2 0.2 0.15 0.15 q q q q q q q q q q benchmark 0.15 0.1 0.1 0.1 0.05 0.05 0.05 0.0 0.0 0.0 test 0.15 0.1 0.1 0.1 0.05 0.05 0.05 0.0 0.0 0.0 q q q q q q q q q q benchmark 0.125 0.0 0.0 0.25 0.0 0.0 0.375 0.0 0.0 0.5 test 0.125 0.0 0.0 0.25 0.0 0.0 0.375 0.0 0.0 0.5 q q q q q q q q q q benchmark 0.0 0.0 0.417 0.083 0.083 0.333 0.167 0.167 0.25 0.25 test 0.0 0.0 0.417 0.083 0.083 0.333 0.167 0.167 0.25 0.25 q q q q q q q q q q benchmark 0.25 0.333 0.167 0.167 0.417 0.083 0.083 0.5 0.0 0.0 test 0.25 0.333 0.167 0.167 0.417 0.083 0.083 0.5 0.0 0.0 q q q q q q q q q q benchmark 0.5 -0.125 0.125 0.5 -0.25 0.25 0.5 -0.375 0.375 0.5 test 0.5 -0.125 0.125 0.5 -0.25 0.25 0.5 -0.375 0.375 0.5 q q s benchmark -0.5 0.5 0.65 test -0.5 0.5 0.65 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename h2o-vib-rb.param .param) 2> test.err.141216.inp=h2o-vib-rb.param >&2 && mv $(basename h2o-vib-rb.param .param).castep test.out.141216.inp=h2o-vib-rb.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/H2O-Phonon Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=h2o-vib-rb.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/H2O-Phonon. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=h2o-vib-rb.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/H2O-Phonon. Passed. Born Born Born Born Born Born Born benchmark 0.11577 -0.2679 0.0 -0.09504 0.01181 0.0 -0.0 test 0.11577 -0.2679 -0.0 -0.09504 0.01181 -0.0 0.0 Born Born Born Born Born Born Born benchmark -0.0 0.3362 0.11577 0.2679 -0.0 0.09504 0.01181 test 0.0 0.3362 0.11577 0.2679 0.0 0.09504 0.01181 Born Born Born Born Born Born Born benchmark 0.0 0.0 -0.0 0.3362 -0.5322 -0.0 -0.0 test -0.0 -0.0 0.0 0.3362 -0.5322 -0.0 0.0 Born Born Born Born Born Born Charge Charge benchmark -0.0 -0.56691 -0.0 -0.0 0.0 -2.27609 0.56 0.56 test -0.0 -0.56691 0.0 0.0 -0.0 -2.27609 0.56 0.56 Charge Energy Force Force Force Force Force benchmark -1.12 -461.03685123 -0.00068 -0.00032 0.0 0.00067 -0.00032 test -1.12 -461.03685123 -0.00067 -0.00032 -0.0 0.00067 -0.00032 Force Force Force Force Identity_Diff Identity_Diff Ion benchmark -0.0 0.0 0.00064 0.0 0.0 0.0 1.0 test -0.0 0.0 0.00064 0.0 0.0 0.0 1.0 Ion Ion Ion Ion Ion PS_Energy PS_Energy Permittivity Permittivity benchmark 2.0 1.0 1.0 2.0 1.0 -12.1091 -422.6406 1.35601 -0.0 test 2.0 1.0 1.0 2.0 1.0 -12.1091 -422.6406 1.35601 0.0 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark -0.0 1.35632 0.0 -0.0 -0.0 test 0.0 1.35632 0.0 0.0 0.0 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark 1.53512 0.0 0.0 1.55864 0.0 test 1.53512 -0.0 0.0 1.55864 -0.0 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark -0.0 0.0 2.2195 -0.0 0.0 test 0.0 -0.0 2.2195 0.0 -0.0 Permittivity Phonon Phonon Phonon Phonon Phonon benchmark 2.2195 -515.512 -444.762 -166.251 42.631 52.0553 test 2.2195 -515.513 -444.763 -166.252 42.6253 52.0521 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 94.1429 1600.83 3716.42 3813.47 -515.512 -473.288 -169.31 test 94.1397 1600.83 3716.42 3813.47 -515.513 -473.287 -169.311 Phonon Phonon Phonon Phonon Phonon Phonon benchmark -0.060493 -0.057888 -0.038184 1599.09 3716.04 3812.85 test -0.060493 -0.057888 -0.038185 1599.09 3716.04 3812.85 Polarisability Polarisability Polarisability Polarisability benchmark 2.00792 -0.0 -0.0 2.00966 test 2.00792 0.0 0.0 2.00966 Polarisability Polarisability Polarisability Polarisability benchmark 0.0 -0.0 -0.0 3.01808 test 0.0 0.0 0.0 3.01808 Polarisability Polarisability Polarisability Polarisability benchmark 0.0 0.0 3.15074 0.0 test -0.0 0.0 3.15074 -0.0 Polarisability Polarisability Polarisability Polarisability benchmark -0.0 0.0 6.87802 -0.0 test 0.0 -0.0 6.87802 0.0 Polarisability Polarisability Pseudo Pseudo Species Species Species benchmark 0.0 6.87802 H O H H O test -0.0 6.87802 H O H H O Species Species Species Total Total Total d d d f f f benchmark H H O 0.44 0.44 7.12 0.0 0.0 0.0 0.0 0.0 0.0 test H H O 0.44 0.44 7.12 0.0 0.0 0.0 0.0 0.0 0.0 ir ir ir ir ir ir ir benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.683436 test 0.0 0.0 0.0 0.0 0.0 0.0 0.683436 ir ir ir ir ir ir ir benchmark 0.694345 0.149186 0.0 0.0 0.0 0.0 0.0 test 0.694344 0.149186 0.0 0.0 0.0 0.0 0.0 ir ir ir ir p p p q q q q q benchmark 0.0 0.684672 0.695214 0.149123 0.0 0.0 5.23 0.0 0.0 0.0 0.0 0.0 test 0.0 0.684672 0.695213 0.149123 0.0 0.0 5.23 0.0 0.0 0.0 0.0 0.0 q s s s benchmark 0.0 0.44 0.44 1.89 test 0.0 0.44 0.44 1.89 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename He-fcc-Phon.param .param) 2> test.err.141216.inp=He-fcc-Phon.param >&2 && mv $(basename He-fcc-Phon.param .param).castep test.out.141216.inp=He-fcc-Phon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/He-phonon Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=He-fcc-Phon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/He-phonon. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=He-fcc-Phon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/He-phonon. Passed. Born Born Born Born Born Born Born Born benchmark 0.00873 0.0 0.0 0.0 0.00873 0.0 0.0 0.0 test 0.00938 0.0 0.0 0.0 0.00938 0.0 0.0 0.0 Born Charge Energy Force Force Force Identity_Diff Ion Ion benchmark 0.00873 -0.0 -77.79676397 0.0 0.0 0.0 0.0 1.0 1.0 test 0.00938 -0.0 -77.79676397 0.0 0.0 0.0 0.0 1.0 1.0 PS_Energy Phonon Phonon Phonon Phonon Phonon Phonon benchmark -77.7855 -12.2652 -12.2652 -9.9385 95.4179 95.4179 159.45 test -77.7855 -12.1891 -12.1891 -9.43079 95.4278 95.4278 159.457 Phonon Phonon Phonon Phonon Phonon Phonon Pseudo Species benchmark 58.8133 58.8133 161.32 95.4597 131.162 131.162 He He test 58.8292 58.8292 161.326 95.4768 131.175 131.175 He He Species Total d f ir ir ir p q q q q q q benchmark He 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.5 0.5 0.0 test He 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.5 0.5 0.0 q q q q q q s benchmark 0.5 0.5 0.5 0.5 0.75 0.25 2.0 test 0.5 0.5 0.5 0.5 0.75 0.25 2.0 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename MgCl2-phonon.param .param) 2> test.err.141216.inp=MgCl2-phonon.param >&2 && mv $(basename MgCl2-phonon.param .param).castep test.out.141216.inp=MgCl2-phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/MgCl2-phonon Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=MgCl2-phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/MgCl2-phonon. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=MgCl2-phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/MgCl2-phonon. Passed. Born Born Born Born Born Born Born benchmark 2.26574 -0.0 0.0 0.0 2.26574 0.0 0.0 test 2.26574 0.0 0.0 0.0 2.26574 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 1.41338 -2.08459 0.0 0.0 -0.0 -2.08459 test 0.0 1.41338 -2.08449 0.0 0.0 0.0 -2.08449 Born Born Born Born Born Born Born benchmark 0.0 0.0 0.0 -0.6729 -2.08459 0.0 0.0 test 0.0 0.0 0.0 -0.67288 -2.08449 0.0 0.0 Born Born Born Born Born Born Charge Charge benchmark -0.0 -2.08459 0.0 0.0 0.0 -0.6729 1.04 -0.52 test 0.0 -2.08449 0.0 0.0 0.0 -0.67288 1.04 -0.52 Charge Energy Force Force Force Force Force benchmark -0.52 -856.57817611 0.0 0.0 0.0 0.0 0.0 test -0.52 -856.57817611 0.0 0.0 0.0 -0.0 0.0 Force Force Force Force Identity_Diff Identity_Diff Ion benchmark -0.01685 -0.0 -0.0 0.01685 0.0 0.0 1.0 test -0.01684 0.0 -0.0 0.01684 0.0 0.0 1.0 Ion Ion Ion Ion Ion PS_Energy PS_Energy Phonon Phonon Phonon benchmark 1.0 2.0 1.0 1.0 2.0 -408.8695 -28.3323 -32.501 -32.501 26.5289 test 1.0 2.0 1.0 1.0 2.0 -408.8695 -28.3323 -32.4723 -32.4723 26.3392 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 156.691 156.691 227.79 246.065 246.065 337.258 -32.501 test 156.685 156.685 227.796 246.064 246.064 337.27 -32.4723 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -32.501 26.7702 156.691 156.691 227.79 246.065 246.065 test -32.4723 26.5832 156.685 156.685 227.796 246.064 246.064 Phonon Pseudo Pseudo Species Species Species Species Species Species benchmark 380.074 Cl Mg Mg Cl Cl Mg Cl Cl test 380.084 Cl Mg Mg Cl Cl Mg Cl Cl Total Total Total d d d f f f ir ir ir benchmark 0.96 7.52 7.52 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test 0.96 7.52 7.52 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ir ir ir ir ir ir ir ir benchmark 0.0 0.0 0.0 9.58089 9.58089 2.4842 0.0 0.0 test 0.0 0.0 0.0 9.58061 9.58061 2.48415 0.0 0.0 ir ir ir ir ir ir ir p p p benchmark 0.0 0.0 0.0 0.0 9.58089 9.58089 2.4847 0.6 5.59 5.59 test 0.0 0.0 0.0 0.0 9.58061 9.58061 2.48466 0.6 5.59 5.59 q q q q q q s s s benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.36 1.94 1.94 test 0.0 0.0 0.0 0.0 0.0 0.0 0.36 1.94 1.94 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename NaI-O1-1114-PhonDisp.param .param) 2> test.err.141216.inp=NaI-O1-1114-PhonDisp.param >&2 && mv $(basename NaI-O1-1114-PhonDisp.param .param).castep test.out.141216.inp=NaI-O1-1114-PhonDisp.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/NaI-Supercell Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=NaI-O1-1114-PhonDisp.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/NaI-Supercell. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=NaI-O1-1114-PhonDisp.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/NaI-Supercell. Passed. Born Born Born Born Born Born Born benchmark 1.19445 0.0 0.0 0.0 1.19445 0.0 0.0 test 1.19444 0.0 0.0 0.0 1.19444 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 1.19445 -1.19445 0.0 0.0 0.0 -1.19445 test 0.0 1.19444 -1.19444 0.0 0.0 0.0 -1.19444 Born Born Born Born Charge Charge Energy Force benchmark 0.0 0.0 0.0 -1.19445 0.19 -0.19 -319.13888532 0.0 test 0.0 0.0 0.0 -1.19444 0.19 -0.19 -319.13888532 0.0 Force Force Force Force Force Identity_Diff Identity_Diff Ion Ion Ion benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 1.0 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 1.0 Ion PS_Energy PS_Energy Phonon Phonon Phonon Phonon benchmark 1.0 -307.9263 -5.0112 -0.016335 -0.016335 -0.015452 103.102 test 1.0 -307.9263 -5.0112 -0.016336 -0.016336 -0.01631 103.098 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 103.102 165.813 3.07336 3.07336 7.26305 103.125 103.125 test 103.098 165.81 3.07308 3.07308 7.26097 103.12 103.12 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 165.443 6.13056 6.13056 14.4662 103.193 103.193 164.379 test 165.439 6.13 6.13 14.462 103.188 103.188 164.376 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 9.15527 9.15527 21.549 103.304 103.304 162.624 12.1312 test 9.15443 9.15443 21.5428 103.3 103.3 162.621 12.1301 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 12.1312 28.4506 103.458 103.458 160.204 15.042 15.042 test 12.1301 28.4423 103.453 103.453 160.201 15.0406 15.0406 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 35.108 103.65 103.65 157.157 17.8712 17.8712 41.456 test 35.0978 103.645 103.645 157.154 17.8696 17.8696 41.4437 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 103.877 103.877 153.537 20.6024 20.6024 47.4241 104.135 test 103.873 103.873 153.533 20.6006 20.6006 47.41 104.13 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 104.135 149.412 23.2191 23.2191 52.9347 104.418 104.418 test 104.13 149.409 23.2171 23.2171 52.9187 104.413 104.413 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 144.874 25.7048 25.7048 57.8976 104.72 104.72 140.039 test 144.87 25.7026 25.7026 57.8799 104.715 104.715 140.035 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 28.0431 28.0431 62.205 105.034 105.034 135.06 30.2181 test 28.0408 28.0408 62.1858 105.028 105.028 135.056 30.2156 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 30.2181 65.7255 105.351 105.351 130.131 32.214 32.214 test 30.2156 65.7049 105.346 105.346 130.127 32.2114 32.2114 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 68.3038 105.665 105.665 125.495 34.016 34.016 69.7815 test 68.2821 105.659 105.659 125.49 34.0133 34.0133 69.7591 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 105.967 105.967 121.422 35.6098 35.6098 70.0578 106.248 test 105.961 105.961 121.416 35.607 35.607 70.0352 106.242 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 106.248 118.16 36.9825 36.9825 69.1883 106.502 106.502 test 106.242 118.152 36.9796 36.9796 69.1659 106.496 106.496 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 115.834 38.1226 38.1226 67.453 106.72 106.72 114.386 test 115.825 38.1196 38.1196 67.4309 106.714 106.714 114.376 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 39.0201 39.0201 65.316 106.897 106.897 113.612 39.6671 test 39.0171 39.0171 65.2943 106.891 106.891 113.6 39.664 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 39.6671 63.3038 107.027 107.027 113.264 40.0577 40.0577 test 39.664 63.2823 107.021 107.021 113.251 40.0546 40.0546 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 61.8826 107.107 107.107 113.138 40.1883 40.1883 61.3711 test 61.8612 107.101 107.101 113.124 40.1852 40.1852 61.3497 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 107.134 107.134 113.11 40.2651 40.6635 61.2262 106.964 test 107.128 107.128 113.096 40.2619 40.6603 61.2049 106.958 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 107.238 113.054 40.4966 42.0379 60.7946 106.457 107.548 test 107.232 113.04 40.493 42.0344 60.7737 106.451 107.541 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 112.889 40.8854 44.173 60.086 105.623 108.058 112.623 test 112.875 40.8811 44.1689 60.0656 105.617 108.052 112.608 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 41.4351 46.8776 59.1158 104.479 108.765 112.268 42.1491 test 41.43 46.8729 59.0962 104.472 108.759 112.253 42.143 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 49.9422 57.9048 103.045 109.667 111.838 43.0287 53.1602 test 49.9369 57.8862 103.039 109.661 111.824 43.0216 53.1541 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 56.478 101.352 110.768 111.352 44.0703 54.8628 56.3364 test 56.4604 101.345 110.762 111.338 44.0621 54.8465 56.3296 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 99.4336 110.825 112.087 45.262 53.088 59.2907 97.3336 test 99.4269 110.811 112.081 45.2529 53.073 59.2832 97.3267 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 110.273 113.649 46.5789 51.1814 61.8603 95.1045 109.71 test 110.26 113.643 46.569 51.1679 61.8521 95.0974 109.698 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 115.489 47.9765 49.1685 63.906 92.8124 109.149 117.64 test 115.484 47.966 49.1565 63.8972 92.8052 109.136 117.634 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 47.071 49.383 65.3211 90.5432 108.597 120.12 44.9056 test 47.0604 49.372 65.3119 90.5358 108.585 120.114 44.8965 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 50.6887 66.0386 88.4108 108.062 122.924 42.6842 51.7383 test 50.6775 66.0291 88.4033 108.051 122.918 42.6765 51.727 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 66.0326 86.5647 107.549 126.02 40.4137 52.3345 65.3122 test 66.023 86.5571 107.539 126.015 40.4074 52.3233 65.3026 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 85.1866 107.061 129.352 38.0967 52.2717 63.9108 84.4569 test 85.1789 107.051 129.347 38.0917 52.2608 63.9013 84.4491 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 106.598 132.85 35.7324 51.4061 61.8753 84.4864 106.162 test 106.589 132.845 35.7287 51.3955 61.866 84.4787 106.154 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 136.438 33.3181 49.7149 59.2581 85.2586 105.752 140.041 test 136.433 33.3154 49.7048 59.2491 85.251 105.744 140.036 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 30.8497 47.288 56.1122 86.6406 105.368 143.589 28.3231 test 30.848 47.2783 56.1035 86.6333 105.361 143.585 28.3222 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 44.264 52.4888 88.4485 105.01 147.022 25.7351 40.7765 test 44.2549 52.4807 88.4415 105.002 147.017 25.7348 40.7679 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 48.4371 90.5033 104.676 150.282 23.0837 36.9325 44.0037 test 48.4295 90.4966 104.67 150.278 23.084 36.9246 43.9968 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 92.6545 104.37 153.323 20.369 32.812 39.2337 94.7819 test 92.6482 104.363 153.319 20.3696 32.8049 39.2274 94.7759 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 104.09 156.102 17.5928 28.4749 34.1705 96.7903 103.841 test 104.085 156.098 17.5937 28.4686 34.165 96.7847 103.835 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 158.582 14.7592 23.9669 28.8569 98.6043 103.623 160.733 test 158.579 14.7601 23.9615 28.8523 98.599 103.618 160.73 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 11.8743 19.3249 23.3351 100.164 103.44 162.529 8.94589 test 11.8752 19.3205 23.3313 100.159 103.435 162.525 8.94667 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 14.5803 17.6469 101.424 103.294 163.947 5.98347 9.76092 test 14.5769 17.644 101.419 103.289 163.944 5.98403 9.75863 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 11.8339 102.348 103.188 164.972 2.99766 4.89255 5.93774 test 11.832 102.344 103.184 164.969 2.99795 4.8914 5.93679 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 102.912 103.124 165.591 -0.016335 -0.016335 -0.015452 103.102 test 102.908 103.119 165.588 -0.016336 -0.016336 -0.01631 103.098 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 103.102 165.813 -0.016335 -0.016335 -0.015452 103.102 103.102 test 103.098 165.81 -0.016336 -0.016336 -0.01631 103.098 103.098 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 165.813 4.29375 4.29375 5.43126 102.986 102.986 165.64 test 165.81 4.29336 4.29336 5.43097 102.981 102.981 165.636 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 8.56037 8.56037 10.8416 102.64 102.64 165.165 12.773 test 8.55956 8.55956 10.841 102.635 102.635 165.162 12.7718 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 12.773 16.21 102.071 102.071 164.383 16.9057 16.9057 test 12.7718 16.209 102.066 102.066 164.38 16.9039 16.9039 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 21.515 101.29 101.29 163.306 20.9334 20.9334 26.7347 test 21.5137 101.284 101.284 163.303 20.9311 20.9311 26.7329 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 100.312 100.312 161.954 24.8324 24.8324 31.8459 99.1574 test 100.306 100.306 161.95 24.8295 24.8295 31.8437 99.1514 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 99.1574 160.349 28.5804 28.5804 36.824 97.8494 97.8494 test 99.1514 160.345 28.5769 28.5769 36.8213 97.8431 97.8431 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 158.522 32.1562 32.1562 41.6419 96.4155 96.4155 156.509 test 158.518 32.152 32.152 41.6386 96.4088 96.4088 156.504 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 35.5394 35.5394 46.2689 94.8868 94.8868 154.351 38.7096 test 35.5345 35.5345 46.265 94.8797 94.8797 154.346 38.7039 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 38.7096 50.6694 93.2983 93.2983 152.098 41.6452 41.6452 test 38.7039 50.6648 93.2909 93.2909 152.093 41.6386 41.6386 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 54.801 91.6894 91.6894 149.808 44.3216 44.3216 58.6128 test 54.7957 91.6817 91.6817 149.803 44.314 44.314 58.6069 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 90.1045 90.1045 147.548 46.709 46.709 62.0438 88.5942 test 90.0966 90.0966 147.543 46.7006 46.7006 62.0372 88.5862 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 88.5942 145.397 48.7705 48.7705 65.0221 87.2162 87.2162 test 88.5862 145.392 48.7612 48.7612 65.0149 87.2082 87.2082 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 143.44 50.4603 50.4603 67.4669 86.0353 86.0353 141.774 test 143.435 50.4502 50.4502 67.4592 86.0275 86.0275 141.769 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 51.7253 51.7253 69.2943 85.121 85.121 140.494 52.5123 test 51.7147 51.7147 69.286 85.1132 85.1132 140.489 52.5013 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 52.5123 70.4275 84.5391 84.5391 139.686 52.7799 52.7799 test 52.5013 70.419 84.5315 84.5315 139.681 52.7688 52.7688 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 70.812 84.339 84.339 139.409 52.6528 52.7313 70.6225 test 70.8033 84.3314 84.3314 139.404 52.6417 52.7201 70.6139 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 84.515 84.7854 139.135 52.2979 52.5922 70.1039 85.0309 test 84.5073 84.7776 139.13 52.287 52.5809 70.0955 85.0231 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 86.0383 138.324 51.7839 52.381 69.3541 85.8534 87.9034 test 86.0303 138.319 51.7732 52.3695 69.3458 85.8455 87.895 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 137.005 51.196 52.1214 68.4504 86.9345 90.1755 135.226 test 137.0 51.1855 52.1097 68.4422 86.9264 90.1667 135.221 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 50.613 51.8369 67.4369 88.2195 92.6792 133.052 50.0957 test 50.6028 51.825 67.4287 88.2113 92.6701 133.047 50.0858 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 51.5459 66.3397 89.6544 95.2719 130.56 49.6837 51.2605 test 51.5338 66.3317 89.646 95.2625 130.555 49.6738 51.248 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 65.1809 91.1902 97.8376 127.837 49.3977 50.9866 63.985 test 65.173 91.1817 97.8279 127.831 49.3877 50.9739 63.9774 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 92.7862 100.282 124.973 49.243 50.7272 62.7824 94.4111 test 92.7776 100.272 124.967 49.2328 50.7143 62.7751 94.4025 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 102.53 122.061 49.2122 50.4848 61.6102 96.0422 104.519 test 102.519 122.055 49.2016 50.4717 61.6034 96.0337 104.509 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 119.19 49.2859 50.2643 60.5132 97.6621 106.204 116.445 test 119.183 49.2747 50.251 60.507 97.6539 106.194 116.438 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 49.4317 50.074 59.546 99.2489 107.548 113.91 49.6032 test 49.4197 50.0606 59.5405 99.2411 107.538 113.902 49.5905 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 49.9253 58.7734 100.747 108.526 111.694 49.7429 49.83 test 49.9117 58.7687 100.74 108.515 111.685 49.7295 49.8164 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 58.2671 101.986 109.119 110.008 49.7971 49.7971 58.0897 test 58.263 101.98 109.108 109.998 49.7834 49.7834 58.0859 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 102.524 109.318 109.318 48.155 51.4885 57.6618 102.671 test 102.518 109.307 109.307 48.1427 51.4736 57.658 102.666 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 108.88 109.794 46.6021 53.1842 56.4238 103.086 108.489 test 108.87 109.782 46.5912 53.1681 56.4201 103.08 108.479 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 110.297 45.1721 54.5021 54.8358 103.695 108.148 110.812 test 110.285 45.1626 54.4985 54.8185 103.689 108.14 110.799 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 43.892 52.0795 56.3931 104.407 107.861 111.32 42.7826 test 43.8839 52.076 56.3748 104.401 107.853 111.307 42.7759 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 49.3733 57.8074 105.133 107.626 111.802 41.8592 46.6235 test 49.3699 57.7882 105.127 107.619 111.789 41.8537 46.6202 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 59.0332 105.803 107.442 112.237 41.1324 44.0855 60.0306 test 59.0133 105.797 107.434 112.223 41.1279 44.0823 60.0101 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 106.366 107.303 112.602 40.6091 42.019 60.7672 106.787 test 106.359 107.297 112.588 40.6054 42.0159 60.7462 106.781 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 107.208 112.879 40.2936 40.6621 61.2189 107.046 107.152 test 107.202 112.864 40.2904 40.659 61.1976 107.04 107.146 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 113.051 40.1883 40.1883 61.3711 107.134 107.134 113.11 test 113.037 40.1852 40.1852 61.3497 107.128 107.128 113.096 Pseudo Pseudo Species Species Species Species Total Total d d f benchmark I Na Na I Na I 0.81 7.19 0.0 0.0 0.0 test I Na Na I Na I 0.81 7.19 0.0 0.0 0.0 f ir ir ir ir ir ir ir ir benchmark 0.0 0.0 0.0 0.0 1.69109 1.69109 1.69109 0.0 0.0 test 0.0 0.0 0.0 0.0 1.69109 1.69109 1.69109 0.0 0.0 ir ir ir ir ir ir ir ir benchmark 0.0 1.69109 1.69109 1.69109 0.0 0.0 0.0 1.69109 test 0.0 1.69109 1.69109 1.69109 0.0 0.0 0.0 1.69109 ir ir p p q q q q q q q benchmark 1.69109 1.69109 0.85 5.4 0.0 0.0 0.0 0.025 0.025 0.0 0.05 test 1.69109 1.69109 0.85 5.4 0.0 0.0 0.0 0.025 0.025 0.0 0.05 q q q q q q q q q q q benchmark 0.05 0.0 0.075 0.075 0.0 0.1 0.1 0.0 0.125 0.125 0.0 test 0.05 0.0 0.075 0.075 0.0 0.1 0.1 0.0 0.125 0.125 0.0 q q q q q q q q q q q benchmark 0.15 0.15 0.0 0.175 0.175 0.0 0.2 0.2 0.0 0.225 0.225 test 0.15 0.15 0.0 0.175 0.175 0.0 0.2 0.2 0.0 0.225 0.225 q q q q q q q q q q q benchmark 0.0 0.25 0.25 0.0 0.275 0.275 0.0 0.3 0.3 0.0 0.325 test 0.0 0.25 0.25 0.0 0.275 0.275 0.0 0.3 0.3 0.0 0.325 q q q q q q q q q q q benchmark 0.325 0.0 0.35 0.35 0.0 0.375 0.375 0.0 0.4 0.4 0.0 test 0.325 0.0 0.35 0.35 0.0 0.375 0.375 0.0 0.4 0.4 0.0 q q q q q q q q q q q benchmark 0.425 0.425 0.0 0.45 0.45 0.0 0.475 0.475 0.0 0.5 0.5 test 0.425 0.425 0.0 0.45 0.45 0.0 0.475 0.475 0.0 0.5 0.5 q q q q q q q q q q q benchmark 0.0 0.517 0.517 0.034 0.534 0.534 0.069 0.552 0.552 0.103 0.569 test 0.0 0.517 0.517 0.034 0.534 0.534 0.069 0.552 0.552 0.103 0.569 q q q q q q q q q q q benchmark 0.569 0.138 0.586 0.586 0.172 0.603 0.603 0.207 0.621 0.621 0.241 test 0.569 0.138 0.586 0.586 0.172 0.603 0.603 0.207 0.621 0.621 0.241 q q q q q q q q q q q benchmark 0.638 0.638 0.276 0.655 0.655 0.31 0.672 0.672 0.345 0.69 0.69 test 0.638 0.638 0.276 0.655 0.655 0.31 0.672 0.672 0.345 0.69 0.69 q q q q q q q q q q q benchmark 0.379 0.707 0.707 0.414 0.724 0.724 0.448 0.741 0.741 0.483 0.759 test 0.379 0.707 0.707 0.414 0.724 0.724 0.448 0.741 0.741 0.483 0.759 q q q q q q q q q q q benchmark 0.759 0.517 0.776 0.776 0.552 0.793 0.793 0.586 0.81 0.81 0.621 test 0.759 0.517 0.776 0.776 0.552 0.793 0.793 0.586 0.81 0.81 0.621 q q q q q q q q q q q benchmark 0.828 0.828 0.655 0.845 0.845 0.69 0.862 0.862 0.724 0.879 0.879 test 0.828 0.828 0.655 0.845 0.845 0.69 0.862 0.862 0.724 0.879 0.879 q q q q q q q q q q q benchmark 0.759 0.897 0.897 0.793 0.914 0.914 0.828 0.931 0.931 0.862 0.948 test 0.759 0.897 0.897 0.793 0.914 0.914 0.828 0.931 0.931 0.862 0.948 q q q q q q q q q q q benchmark 0.948 0.897 0.966 0.966 0.931 0.983 0.983 0.966 1.0 1.0 1.0 test 0.948 0.897 0.966 0.966 0.931 0.983 0.983 0.966 1.0 1.0 1.0 q q q q q q q q q q q benchmark 1.0 1.0 1.0 0.972 0.972 0.972 0.944 0.944 0.944 0.917 0.917 test 1.0 1.0 1.0 0.972 0.972 0.972 0.944 0.944 0.944 0.917 0.917 q q q q q q q q q q q benchmark 0.917 0.889 0.889 0.889 0.861 0.861 0.861 0.833 0.833 0.833 0.806 test 0.917 0.889 0.889 0.889 0.861 0.861 0.861 0.833 0.833 0.833 0.806 q q q q q q q q q q q benchmark 0.806 0.806 0.778 0.778 0.778 0.75 0.75 0.75 0.722 0.722 0.722 test 0.806 0.806 0.778 0.778 0.778 0.75 0.75 0.75 0.722 0.722 0.722 q q q q q q q q q q q benchmark 0.694 0.694 0.694 0.667 0.667 0.667 0.639 0.639 0.639 0.611 0.611 test 0.694 0.694 0.694 0.667 0.667 0.667 0.639 0.639 0.639 0.611 0.611 q q q q q q q q q q q benchmark 0.611 0.583 0.583 0.583 0.556 0.556 0.556 0.528 0.528 0.528 0.5 test 0.611 0.583 0.583 0.583 0.556 0.556 0.556 0.528 0.528 0.528 0.5 q q q q q q q q q q q benchmark 0.5 0.5 0.5 0.517 0.483 0.5 0.533 0.467 0.5 0.55 0.45 test 0.5 0.5 0.5 0.517 0.483 0.5 0.533 0.467 0.5 0.55 0.45 q q q q q q q q q q q benchmark 0.5 0.567 0.433 0.5 0.583 0.417 0.5 0.6 0.4 0.5 0.617 test 0.5 0.567 0.433 0.5 0.583 0.417 0.5 0.6 0.4 0.5 0.617 q q q q q q q q q q q benchmark 0.383 0.5 0.633 0.367 0.5 0.65 0.35 0.5 0.667 0.333 0.5 test 0.383 0.5 0.633 0.367 0.5 0.65 0.35 0.5 0.667 0.333 0.5 q q q q q q q q q q q benchmark 0.683 0.317 0.5 0.7 0.3 0.5 0.717 0.283 0.5 0.733 0.267 test 0.683 0.317 0.5 0.7 0.3 0.5 0.717 0.283 0.5 0.733 0.267 q q q q q q q q q q q benchmark 0.5 0.75 0.25 0.5 0.725 0.225 0.5 0.7 0.2 0.5 0.675 test 0.5 0.75 0.25 0.5 0.725 0.225 0.5 0.7 0.2 0.5 0.675 q q q q q q q q q q q benchmark 0.175 0.5 0.65 0.15 0.5 0.625 0.125 0.5 0.6 0.1 0.5 test 0.175 0.5 0.65 0.15 0.5 0.625 0.125 0.5 0.6 0.1 0.5 q q q q q q q q q q q benchmark 0.575 0.075 0.5 0.55 0.05 0.5 0.525 0.025 0.5 0.5 0.0 test 0.575 0.075 0.5 0.55 0.05 0.5 0.525 0.025 0.5 0.5 0.0 s s benchmark -0.04 1.78 test -0.04 1.78 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename RbBr-ef-dm.param .param) 2> test.err.141216.inp=RbBr-ef-dm.param >&2 && mv $(basename RbBr-ef-dm.param .param).castep test.out.141216.inp=RbBr-ef-dm.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/RbBr-efield Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=RbBr-ef-dm.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/RbBr-efield. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=RbBr-ef-dm.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/RbBr-efield. Passed. Born Born Born Born Born Born Born benchmark -1.14119 0.0 0.0 0.0 -1.14119 0.0 0.0 test -1.14119 0.0 0.0 0.0 -1.14119 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 -1.14119 1.14119 0.0 0.0 0.0 1.14119 test 0.0 -1.14119 1.14119 0.0 0.0 0.0 1.14119 Born Born Born Born Charge Charge Energy Force benchmark 0.0 0.0 0.0 1.14119 -0.69 0.69 -1031.72085871 0.0 test 0.0 0.0 0.0 1.14119 -0.69 0.69 -1031.72085871 0.0 Force Force Force Force Force Identity_Diff Identity_Diff Ion Ion Ion benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 1.0 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 1.0 Ion PS_Energy PS_Energy Permittivity Permittivity Permittivity benchmark 1.0 -365.6271 -659.3376 2.63734 0.0 0.0 test 1.0 -365.6271 -659.3376 2.63734 0.0 0.0 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark 4.65239 -0.0 -0.0 0.0 2.63734 test 4.65239 0.0 0.0 0.0 2.63734 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark 0.0 -0.0 4.65239 -0.0 0.0 test 0.0 0.0 4.65239 -0.0 0.0 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark 0.0 2.63734 -0.0 -0.0 4.65239 test 0.0 2.63734 0.0 -0.0 4.65239 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 2.04245 2.04245 2.04245 103.175 103.175 103.175 -0.015552 test 2.04232 2.04232 2.04232 103.175 103.175 103.175 -0.015552 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -0.015552 -0.015552 103.175 103.175 103.175 -0.015552 -0.015552 test -0.015552 -0.015552 103.175 103.175 103.175 -0.015552 -0.015552 Phonon Phonon Phonon Phonon Polarisability Polarisability benchmark -0.015479 103.175 103.175 137.034 9.42603 0.0 test -0.015483 103.175 103.175 137.034 9.42603 0.0 Polarisability Polarisability Polarisability Polarisability benchmark 0.0 21.0265 -0.0 -0.0 test 0.0 21.0265 0.0 0.0 Polarisability Polarisability Polarisability Polarisability benchmark 0.0 9.42603 0.0 -0.0 test 0.0 9.42603 0.0 0.0 Polarisability Polarisability Polarisability Polarisability benchmark 21.0265 -0.0 0.0 0.0 test 21.0265 -0.0 0.0 0.0 Polarisability Polarisability Polarisability Polarisability Pseudo benchmark 9.42603 -0.0 -0.0 21.0265 Br test 9.42603 0.0 -0.0 21.0265 Br Pseudo Species Species Species Species Total Total d d f f benchmark Rb Br Rb Br Rb 7.69 8.31 0.0 0.0 0.0 0.0 test Rb Br Rb Br Rb 7.69 8.31 0.0 0.0 0.0 0.0 ir ir ir ir ir ir ir benchmark 0.0 0.0 0.0 0.727565 0.727565 0.727565 0.0 test 0.0 0.0 0.0 0.727565 0.727565 0.727565 0.0 ir ir ir ir ir ir ir benchmark 0.0 0.0 0.727565 0.727565 0.727565 0.0 0.0 test 0.0 0.0 0.727565 0.727565 0.727565 0.0 0.0 ir ir ir ir p p q q q q q q benchmark 0.0 0.727565 0.727565 0.727565 5.58 6.15 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.727565 0.727565 0.727565 5.58 6.15 0.0 0.0 0.0 0.0 0.0 0.0 q q q s s benchmark 0.0 0.0 0.0 2.11 2.16 test 0.0 0.0 0.0 2.11 2.16 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename RbBr-efield.param .param) 2> test.err.141216.inp=RbBr-efield.param >&2 && mv $(basename RbBr-efield.param .param).castep test.out.141216.inp=RbBr-efield.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/RbBr-efield Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=RbBr-efield.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/RbBr-efield. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=RbBr-efield.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/RbBr-efield. Passed. Born Born Born Born Born Born Born benchmark -1.14062 0.0 0.0 0.0 -1.14062 0.0 0.0 test -1.14061 0.0 0.0 0.0 -1.14061 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 -1.14062 1.14062 0.0 0.0 0.0 1.14062 test 0.0 -1.14061 1.14061 0.0 0.0 0.0 1.14061 Born Born Born Born Charge Charge Energy Force benchmark 0.0 0.0 0.0 1.14062 -0.69 0.69 -1031.72085871 0.0 test 0.0 0.0 0.0 1.14061 -0.69 0.69 -1031.72085871 0.0 Force Force Force Force Force Identity_Diff Identity_Diff Ion Ion Ion benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 1.0 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 1.0 Ion PS_Energy PS_Energy Permittivity Permittivity Permittivity benchmark 1.0 -365.6271 -659.3376 2.63734 0.0 0.0 test 1.0 -365.6271 -659.3376 2.63734 0.0 0.0 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark 4.65074 -0.0 0.0 0.0 2.63734 test 4.65055 -0.0 -0.0 0.0 2.63734 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark 0.0 -0.0 4.65074 -0.0 0.0 test 0.0 -0.0 4.65055 -0.0 0.0 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark 0.0 2.63734 0.0 -0.0 4.65074 test 0.0 2.63734 -0.0 -0.0 4.65055 Polarisability Polarisability Polarisability Polarisability benchmark 9.42602 0.0 0.0 21.017 test 9.42602 0.0 0.0 21.0159 Polarisability Polarisability Polarisability Polarisability benchmark -0.0 0.0 0.0 9.42602 test -0.0 -0.0 0.0 9.42602 Polarisability Polarisability Polarisability Polarisability benchmark 0.0 -0.0 21.017 -0.0 test 0.0 -0.0 21.0159 -0.0 Polarisability Polarisability Polarisability Polarisability benchmark 0.0 0.0 9.42602 0.0 test 0.0 0.0 9.42602 -0.0 Polarisability Polarisability Pseudo Pseudo Species Species Species benchmark -0.0 21.017 Br Rb Br Rb Br test -0.0 21.0159 Br Rb Br Rb Br Species Total Total d d f f p p s s benchmark Rb 7.69 8.31 0.0 0.0 0.0 0.0 5.58 6.15 2.11 2.16 test Rb 7.69 8.31 0.0 0.0 0.0 0.0 5.58 6.15 2.11 2.16 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename RbBr-ef.param .param) 2> test.err.141216.inp=RbBr-ef.param >&2 && mv $(basename RbBr-ef.param .param).castep test.out.141216.inp=RbBr-ef.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/RbBr-efield Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=RbBr-ef.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/RbBr-efield. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=RbBr-ef.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/RbBr-efield. Passed. Born Born Born Born Born Born Born benchmark -1.14062 0.0 0.0 0.0 -1.14062 0.0 0.0 test -1.14061 0.0 0.0 0.0 -1.14061 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 -1.14062 1.14062 0.0 0.0 0.0 1.14062 test 0.0 -1.14061 1.14061 0.0 0.0 0.0 1.14061 Born Born Born Born Charge Charge Energy Force benchmark 0.0 0.0 0.0 1.14062 -0.69 0.69 -1031.72085871 0.0 test 0.0 0.0 0.0 1.14061 -0.69 0.69 -1031.72085871 0.0 Force Force Force Force Force Identity_Diff Identity_Diff Ion Ion Ion benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 1.0 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 1.0 Ion PS_Energy PS_Energy Permittivity Permittivity Permittivity benchmark 1.0 -365.6271 -659.3376 2.63734 0.0 0.0 test 1.0 -365.6271 -659.3376 2.63734 0.0 0.0 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark 4.65074 0.0 0.0 0.0 2.63734 test 4.65055 0.0 0.0 0.0 2.63734 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark 0.0 0.0 4.65074 -0.0 0.0 test 0.0 0.0 4.65055 0.0 0.0 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark 0.0 2.63734 0.0 -0.0 4.65074 test 0.0 2.63734 0.0 0.0 4.65055 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 2.50804 2.50804 2.50804 103.165 103.165 103.165 -0.015552 test 2.31595 2.31595 2.31595 103.169 103.169 103.169 -0.015552 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -0.015552 -0.015552 103.165 103.165 103.165 -0.015552 -0.015552 test -0.015552 -0.015552 103.169 103.169 103.169 -0.015552 -0.015552 Phonon Phonon Phonon Phonon Polarisability Polarisability benchmark -0.01544 103.165 103.165 136.997 9.42602 0.0 test -0.015442 103.169 103.169 137.0 9.42602 0.0 Polarisability Polarisability Polarisability Polarisability benchmark 0.0 21.017 0.0 0.0 test 0.0 21.0159 0.0 0.0 Polarisability Polarisability Polarisability Polarisability benchmark 0.0 9.42602 0.0 0.0 test 0.0 9.42602 0.0 0.0 Polarisability Polarisability Polarisability Polarisability benchmark 21.017 -0.0 0.0 0.0 test 21.0159 0.0 0.0 0.0 Polarisability Polarisability Polarisability Polarisability Pseudo benchmark 9.42602 0.0 -0.0 21.017 Br test 9.42602 0.0 0.0 21.0159 Br Pseudo Species Species Species Species Total Total d d f f benchmark Rb Br Rb Br Rb 7.69 8.31 0.0 0.0 0.0 0.0 test Rb Br Rb Br Rb 7.69 8.31 0.0 0.0 0.0 0.0 ir ir ir ir ir ir ir benchmark 0.0 0.0 0.0 0.726831 0.726831 0.726831 0.0 test 0.0 0.0 0.0 0.726826 0.726826 0.726826 0.0 ir ir ir ir ir ir ir benchmark 0.0 0.0 0.726831 0.726831 0.726831 0.0 0.0 test 0.0 0.0 0.726826 0.726826 0.726826 0.0 0.0 ir ir ir ir p p q q q q q q benchmark 0.0 0.726831 0.726831 0.726831 5.58 6.15 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.726826 0.726826 0.726826 5.58 6.15 0.0 0.0 0.0 0.0 0.0 0.0 q q q s s benchmark 0.0 0.0 0.0 2.11 2.16 test 0.0 0.0 0.0 2.11 2.16 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename NH3-TS-PhonGamma-400.param .param) 2> test.err.141216.inp=NH3-TS-PhonGamma-400.param >&2 && mv $(basename NH3-TS-PhonGamma-400.param .param).castep test.out.141216.inp=NH3-TS-PhonGamma-400.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/SEDC Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=NH3-TS-PhonGamma-400.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/SEDC. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=NH3-TS-PhonGamma-400.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/SEDC. Passed. Born Born Born Born Born Born Born benchmark 0.24589 0.00022 -0.09965 -0.00899 0.16169 0.0263 -0.16777 test 0.24589 0.00022 -0.09965 -0.00899 0.16169 0.0263 -0.16777 Born Born Born Born Born Born Born benchmark -0.01988 0.39822 0.16169 0.0263 -0.00899 -0.01988 0.39822 test -0.01988 0.39822 0.16169 0.0263 -0.00899 -0.01988 0.39822 Born Born Born Born Born Born Born benchmark -0.16777 0.00022 -0.09965 0.24589 0.24589 0.00022 0.09965 test -0.16777 0.00022 -0.09965 0.24589 0.24589 0.00022 0.09965 Born Born Born Born Born Born Born benchmark -0.00899 0.16169 -0.0263 0.16777 0.01988 0.39822 0.39822 test -0.00899 0.16169 -0.0263 0.16777 0.01988 0.39822 0.39822 Born Born Born Born Born Born Born benchmark 0.16777 0.01988 0.09965 0.24589 0.00022 -0.0263 -0.00899 test 0.16777 0.01988 0.09965 0.24589 0.00022 -0.0263 -0.00899 Born Born Born Born Born Born Born benchmark 0.16169 0.39822 0.16777 -0.01988 0.09965 0.24589 -0.00022 test 0.16169 0.39822 0.16777 -0.01988 0.09965 0.24589 -0.00022 Born Born Born Born Born Born Born benchmark 0.0263 0.00899 0.16169 0.39822 -0.16777 -0.01988 -0.09965 test 0.0263 0.00899 0.16169 0.39822 -0.16777 -0.01988 -0.09965 Born Born Born Born Born Born Born benchmark 0.24589 0.00022 0.0263 -0.00899 0.16169 0.16169 0.0263 test 0.24589 0.00022 0.0263 -0.00899 0.16169 0.16169 0.0263 Born Born Born Born Born Born Born benchmark 0.00899 -0.01988 0.39822 0.16777 -0.00022 0.09965 0.24589 test 0.00899 -0.01988 0.39822 0.16777 -0.00022 0.09965 0.24589 Born Born Born Born Born Born Born benchmark 0.24589 -0.00022 -0.09965 0.00899 0.16169 -0.0263 -0.16777 test 0.24589 -0.00022 -0.09965 0.00899 0.16169 -0.0263 -0.16777 Born Born Born Born Born Born Born benchmark 0.01988 0.39822 0.39822 -0.16777 0.01988 -0.09965 0.24589 test 0.01988 0.39822 0.39822 -0.16777 0.01988 -0.09965 0.24589 Born Born Born Born Born Born Born benchmark -0.00022 -0.0263 0.00899 0.16169 0.24589 -0.00022 0.09965 test -0.00022 -0.0263 0.00899 0.16169 0.24589 -0.00022 0.09965 Born Born Born Born Born Born Born benchmark 0.00899 0.16169 0.0263 0.16777 -0.01988 0.39822 0.16169 test 0.00899 0.16169 0.0263 0.16777 -0.01988 0.39822 0.16169 Born Born Born Born Born Born Born benchmark -0.0263 0.00899 0.01988 0.39822 -0.16777 -0.00022 -0.09965 test -0.0263 0.00899 0.01988 0.39822 -0.16777 -0.00022 -0.09965 Born Born Born Born Born Born Born benchmark 0.24589 0.16169 -0.0263 -0.00899 0.01988 0.39822 0.16777 test 0.24589 0.16169 -0.0263 -0.00899 0.01988 0.39822 0.16777 Born Born Born Born Born Born Born benchmark 0.00022 0.09965 0.24589 -0.8058 0.01753 0.02439 0.02439 test 0.00022 0.09965 0.24589 -0.8058 0.01753 0.02439 0.02439 Born Born Born Born Born Born Born benchmark -0.8058 0.01753 0.01753 0.02439 -0.8058 -0.8058 0.01753 test -0.8058 0.01753 0.01753 0.02439 -0.8058 -0.8058 0.01753 Born Born Born Born Born Born Born benchmark -0.02439 0.02439 -0.8058 -0.01753 -0.01753 -0.02439 -0.8058 test -0.02439 0.02439 -0.8058 -0.01753 -0.01753 -0.02439 -0.8058 Born Born Born Born Born Born Born benchmark -0.8058 -0.01753 -0.02439 -0.02439 -0.8058 0.01753 -0.01753 test -0.8058 -0.01753 -0.02439 -0.02439 -0.8058 0.01753 -0.01753 Born Born Born Born Born Born Born benchmark 0.02439 -0.8058 -0.8058 -0.01753 0.02439 -0.02439 -0.8058 test 0.02439 -0.8058 -0.8058 -0.01753 0.02439 -0.02439 -0.8058 Born Born Born Born Charge Charge Charge Charge Charge benchmark -0.01753 0.01753 -0.02439 -0.8058 0.37 0.37 0.37 0.37 0.37 test -0.01753 0.01753 -0.02439 -0.8058 0.37 0.37 0.37 0.37 0.37 Charge Charge Charge Charge Charge Charge Charge Charge Charge Charge benchmark 0.37 0.37 0.37 0.37 0.37 0.37 0.37 -1.12 -1.12 -1.12 test 0.37 0.37 0.37 0.37 0.37 0.37 0.37 -1.12 -1.12 -1.12 Charge Energy Force Force Force Force Force benchmark -1.12 -1267.60230126 -0.00256 0.00022 -0.00044 0.00022 -0.00044 test -1.12 -1267.60231976 -0.00256 0.00022 -0.00044 0.00022 -0.00044 Force Force Force Force Force Force Force benchmark -0.00256 0.00256 -0.00022 -0.00044 -0.00044 0.00256 -0.00022 test -0.00256 0.00256 -0.00022 -0.00044 -0.00044 0.00256 -0.00022 Force Force Force Force Force Force Force benchmark 0.00044 -0.00256 -0.00022 -0.00044 -0.00256 0.00022 -0.00022 test 0.00044 -0.00256 -0.00022 -0.00044 -0.00256 0.00022 -0.00022 Force Force Force Force Force Force Force benchmark 0.00044 -0.00256 0.00256 0.00022 0.00044 0.00044 0.00256 test 0.00044 -0.00256 0.00256 0.00022 0.00044 0.00044 0.00256 Force Force Force Force Force Force Force benchmark 0.00022 -0.00256 -0.00022 0.00044 0.00022 0.00044 0.00256 test 0.00022 -0.00256 -0.00022 0.00044 0.00022 0.00044 0.00256 Force Force Force Force Force Force Force benchmark -0.00022 -0.00044 0.00256 -0.00074 -0.00074 -0.00074 0.00074 test -0.00022 -0.00044 0.00256 -0.00074 -0.00074 -0.00074 0.00074 Force Force Force Force Force Force Force benchmark 0.00074 -0.00074 -0.00074 0.00074 0.00074 0.00074 -0.00074 test 0.00074 -0.00074 -0.00074 0.00074 0.00074 0.00074 -0.00074 Force Identity_Diff Identity_Diff Ion Ion Ion Ion Ion Ion benchmark 0.00074 0.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 test 0.00074 0.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion benchmark 7.0 8.0 9.0 10.0 11.0 12.0 1.0 2.0 3.0 4.0 1.0 2.0 3.0 4.0 test 7.0 8.0 9.0 10.0 11.0 12.0 1.0 2.0 3.0 4.0 1.0 2.0 3.0 4.0 Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion PS_Energy benchmark 5.0 6.0 7.0 8.0 9.0 10.0 11.0 12.0 1.0 2.0 3.0 4.0 -12.39 test 5.0 6.0 7.0 8.0 9.0 10.0 11.0 12.0 1.0 2.0 3.0 4.0 -12.39 PS_Energy Phonon Phonon Phonon Phonon Phonon Phonon benchmark -260.1361 -0.071363 -0.071363 -0.071362 152.759 152.759 175.76 test -260.1361 -0.071362 -0.071362 -0.071362 152.759 152.759 175.761 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 202.808 202.808 202.808 253.573 253.573 253.573 308.917 test 202.808 202.808 202.808 253.573 253.573 253.573 308.921 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 308.917 308.917 356.273 357.989 357.989 419.497 419.497 test 308.921 308.921 356.276 357.992 357.992 419.501 419.501 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 419.497 589.162 589.162 589.162 1091.37 1091.37 1091.37 test 419.501 589.164 589.164 589.164 1091.37 1091.37 1091.37 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 1109.12 1568.94 1568.94 1588.31 1588.31 1588.31 1634.02 test 1109.12 1568.94 1568.94 1588.31 1588.31 1588.31 1634.02 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 1634.02 1634.02 3247.74 3256.75 3256.75 3256.75 3376.3 test 1634.02 1634.02 3247.74 3256.75 3256.75 3256.75 3376.3 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 3376.3 3376.3 3377.15 3377.15 3391.0 3391.0 3391.0 test 3376.3 3376.3 3377.15 3377.15 3391.0 3391.0 3391.0 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -0.071362 -0.071362 14.2327 152.759 152.759 175.76 202.808 test -0.071362 -0.071362 14.2314 152.759 152.759 175.761 202.808 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 202.808 204.138 253.573 253.573 254.689 308.917 308.917 test 202.808 204.138 253.573 253.573 254.688 308.921 308.921 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 309.396 356.273 357.989 357.989 419.497 419.497 482.478 test 309.401 356.276 357.992 357.992 419.501 419.501 482.481 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 589.162 589.162 593.408 1091.37 1091.37 1105.83 1109.12 test 589.164 589.164 593.41 1091.37 1091.37 1105.83 1109.12 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 1568.94 1568.94 1588.31 1588.31 1589.57 1634.02 1634.02 test 1568.94 1568.94 1588.31 1588.31 1589.57 1634.02 1634.02 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 1634.05 3247.74 3256.75 3256.75 3257.41 3376.3 3376.3 test 1634.05 3247.74 3256.75 3256.75 3257.41 3376.3 3376.3 Phonon Phonon Phonon Phonon Phonon Phonon Pseudo benchmark 3377.15 3377.15 3379.47 3391.0 3391.0 3404.04 H test 3377.15 3377.15 3379.47 3391.0 3391.0 3404.04 H Pseudo Species Species Species Species Species Species Species Species benchmark N H H H H H H H H test N H H H H H H H H Species Species Species Species Species Species Species Species benchmark H H H H N N N N test H H H H N N N N Species Species Species Species Species Species Species Species benchmark H H H H H H H H test H H H H H H H H Species Species Species Species Species Species Species Species Total benchmark H H H H N N N N 0.63 test H H H H N N N N 0.63 Total Total Total Total Total Total Total Total Total Total Total benchmark 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 test 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 Total Total Total Total d d d d d d d d d d d benchmark 6.12 6.12 6.12 6.12 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test 6.12 6.12 6.12 6.12 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 d d d d d f f f f f f f f f f f f benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 f f f f ir ir ir ir ir benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ir ir ir ir ir ir ir benchmark 0.0 0.118271 0.118271 0.118271 0.126347 0.126347 0.126347 test 0.0 0.118269 0.118269 0.118269 0.126343 0.126343 0.126343 ir ir ir ir ir ir ir benchmark 0.0739305 0.0739305 0.0739305 0.0 0.0 0.0 8.54167 test 0.0739266 0.0739266 0.0739266 0.0 0.0 0.0 8.54168 ir ir ir ir ir ir ir benchmark 8.54167 8.54167 0.497343 0.497343 0.497343 4.28607 4.28607 test 8.54168 8.54168 0.497344 0.497344 0.497344 4.28607 4.28607 ir ir ir ir ir ir ir benchmark 4.28607 0.0 0.0 0.0 0.54686 0.54686 0.54686 test 4.28607 0.0 0.0 0.0 0.546861 0.546861 0.546861 ir ir ir ir ir ir ir benchmark 0.0139181 0.0139181 0.0139181 0.0 0.680046 0.680046 0.680046 test 0.0139181 0.0139181 0.0139181 0.0 0.680047 0.680047 0.680047 ir ir ir ir ir ir ir benchmark 5.66755 5.66755 5.66755 0.0 0.0 9.73232 9.73232 test 5.66755 5.66755 5.66755 0.0 0.0 9.73232 9.73232 ir ir ir ir ir ir ir benchmark 9.73232 0.0 0.0 0.0 0.0 0.0 0.0 test 9.73232 0.0 0.0 0.0 0.0 0.0 0.0 ir ir ir ir ir ir ir benchmark 0.118271 0.118271 0.0498101 0.126347 0.126347 0.0511362 0.0739305 test 0.118269 0.118269 0.0498102 0.126343 0.126343 0.0511359 0.0739266 ir ir ir ir ir ir ir benchmark 0.0739305 0.0239224 0.0 0.0 0.0 8.54167 8.54167 test 0.0739266 0.023921 0.0 0.0 0.0 8.54168 8.54168 ir ir ir ir ir ir ir benchmark 7.45579 0.497343 0.497343 1.0068 4.28607 4.28607 4.73404 test 7.45579 0.497344 0.497344 1.00681 4.28607 4.28607 4.73405 ir ir ir ir ir ir ir benchmark 0.0 0.0 0.0 0.54686 0.54686 0.590119 0.0139181 test 0.0 0.0 0.0 0.546861 0.546861 0.59012 0.0139181 ir ir ir ir ir ir ir benchmark 0.0139181 0.0157586 0.0 0.680046 0.680046 0.54396 5.66755 test 0.0139181 0.0157586 0.0 0.680047 0.680047 0.543961 5.66755 ir ir ir ir ir ir ir benchmark 5.66755 0.0 0.0 1.44522 9.73232 9.73232 14.3887 test 5.66755 0.0 0.0 1.44522 9.73232 9.73232 14.3887 p p p p p p p p p p p p p p benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.42 4.42 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.42 4.42 p p q q q q q q s s s s s s s benchmark 4.42 4.42 0.0 0.0 0.0 0.0 0.0 0.0 0.63 0.63 0.63 0.63 0.63 0.63 0.63 test 4.42 4.42 0.0 0.0 0.0 0.0 0.0 0.0 0.63 0.63 0.63 0.63 0.63 0.63 0.63 s s s s s s s s s benchmark 0.63 0.63 0.63 0.63 0.63 1.69 1.69 1.69 1.69 test 0.63 0.63 0.63 0.63 0.63 1.7 1.7 1.7 1.7 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename NH3-D2-PhonGamma-400.param .param) 2> test.err.141216.inp=NH3-D2-PhonGamma-400.param >&2 && mv $(basename NH3-D2-PhonGamma-400.param .param).castep test.out.141216.inp=NH3-D2-PhonGamma-400.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/SEDC Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=NH3-D2-PhonGamma-400.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/SEDC. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=NH3-D2-PhonGamma-400.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/SEDC. Passed. Born Born Born Born Born Born Born benchmark 0.26137 0.00364 -0.1038 -0.00379 0.15789 0.02571 -0.17126 test 0.26137 0.00364 -0.1038 -0.00379 0.15789 0.02571 -0.17126 Born Born Born Born Born Born Born benchmark -0.02215 0.39919 0.15789 0.02571 -0.00379 -0.02215 0.39919 test -0.02215 0.39919 0.15789 0.02571 -0.00379 -0.02215 0.39919 Born Born Born Born Born Born Born benchmark -0.17126 0.00364 -0.1038 0.26137 0.26137 0.00364 0.1038 test -0.17126 0.00364 -0.1038 0.26137 0.26137 0.00364 0.1038 Born Born Born Born Born Born Born benchmark -0.00379 0.15789 -0.02571 0.17126 0.02215 0.39919 0.39919 test -0.00379 0.15789 -0.02571 0.17126 0.02215 0.39919 0.39919 Born Born Born Born Born Born Born benchmark 0.17126 0.02215 0.1038 0.26137 0.00364 -0.02571 -0.00379 test 0.17126 0.02215 0.1038 0.26137 0.00364 -0.02571 -0.00379 Born Born Born Born Born Born Born benchmark 0.15789 0.39919 0.17126 -0.02215 0.1038 0.26137 -0.00364 test 0.15789 0.39919 0.17126 -0.02215 0.1038 0.26137 -0.00364 Born Born Born Born Born Born Born benchmark 0.02571 0.00379 0.15789 0.39919 -0.17126 -0.02215 -0.1038 test 0.02571 0.00379 0.15789 0.39919 -0.17126 -0.02215 -0.1038 Born Born Born Born Born Born Born benchmark 0.26137 0.00364 0.02571 -0.00379 0.15789 0.15789 0.02571 test 0.26137 0.00364 0.02571 -0.00379 0.15789 0.15789 0.02571 Born Born Born Born Born Born Born benchmark 0.00379 -0.02215 0.39919 0.17126 -0.00364 0.1038 0.26137 test 0.00379 -0.02215 0.39919 0.17126 -0.00364 0.1038 0.26137 Born Born Born Born Born Born Born benchmark 0.26137 -0.00364 -0.1038 0.00379 0.15789 -0.02571 -0.17126 test 0.26137 -0.00364 -0.1038 0.00379 0.15789 -0.02571 -0.17126 Born Born Born Born Born Born Born benchmark 0.02215 0.39919 0.39919 -0.17126 0.02215 -0.1038 0.26137 test 0.02215 0.39919 0.39919 -0.17126 0.02215 -0.1038 0.26137 Born Born Born Born Born Born Born benchmark -0.00364 -0.02571 0.00379 0.15789 0.26137 -0.00364 0.1038 test -0.00364 -0.02571 0.00379 0.15789 0.26137 -0.00364 0.1038 Born Born Born Born Born Born Born benchmark 0.00379 0.15789 0.02571 0.17126 -0.02215 0.39919 0.15789 test 0.00379 0.15789 0.02571 0.17126 -0.02215 0.39919 0.15789 Born Born Born Born Born Born Born benchmark -0.02571 0.00379 0.02215 0.39919 -0.17126 -0.00364 -0.1038 test -0.02571 0.00379 0.02215 0.39919 -0.17126 -0.00364 -0.1038 Born Born Born Born Born Born Born benchmark 0.26137 0.15789 -0.02571 -0.00379 0.02215 0.39919 0.17126 test 0.26137 0.15789 -0.02571 -0.00379 0.02215 0.39919 0.17126 Born Born Born Born Born Born Born benchmark 0.00364 0.1038 0.26137 -0.81846 0.02061 0.01978 0.01978 test 0.00364 0.1038 0.26137 -0.81846 0.02061 0.01978 0.01978 Born Born Born Born Born Born Born benchmark -0.81846 0.02061 0.02061 0.01978 -0.81846 -0.81846 0.02061 test -0.81846 0.02061 0.02061 0.01978 -0.81846 -0.81846 0.02061 Born Born Born Born Born Born Born benchmark -0.01978 0.01978 -0.81846 -0.02061 -0.02061 -0.01978 -0.81846 test -0.01978 0.01978 -0.81846 -0.02061 -0.02061 -0.01978 -0.81846 Born Born Born Born Born Born Born benchmark -0.81846 -0.02061 -0.01978 -0.01978 -0.81846 0.02061 -0.02061 test -0.81846 -0.02061 -0.01978 -0.01978 -0.81846 0.02061 -0.02061 Born Born Born Born Born Born Born benchmark 0.01978 -0.81846 -0.81846 -0.02061 0.01978 -0.01978 -0.81846 test 0.01978 -0.81846 -0.81846 -0.02061 0.01978 -0.01978 -0.81846 Born Born Born Born Charge Charge Charge Charge Charge benchmark -0.02061 0.02061 -0.01978 -0.81846 0.37 0.37 0.37 0.37 0.37 test -0.02061 0.02061 -0.01978 -0.81846 0.37 0.37 0.37 0.37 0.37 Charge Charge Charge Charge Charge Charge Charge Charge Charge Charge benchmark 0.37 0.37 0.37 0.37 0.37 0.37 0.37 -1.12 -1.12 -1.12 test 0.37 0.37 0.37 0.37 0.37 0.37 0.37 -1.12 -1.12 -1.12 Charge Energy Force Force Force Force Force benchmark -1.12 -1267.6045184 0.0002 5e-05 -3e-05 5e-05 -3e-05 test -1.12 -1267.6045369 0.0002 5e-05 -3e-05 5e-05 -3e-05 Force Force Force Force Force Force Force benchmark 0.0002 -0.0002 -5e-05 -3e-05 -3e-05 -0.0002 -5e-05 test 0.0002 -0.0002 -5e-05 -3e-05 -3e-05 -0.0002 -5e-05 Force Force Force Force Force Force Force benchmark 3e-05 0.0002 -5e-05 -3e-05 0.0002 5e-05 -5e-05 test 3e-05 0.0002 -5e-05 -3e-05 0.0002 5e-05 -5e-05 Force Force Force Force Force Force Force benchmark 3e-05 0.0002 -0.0002 5e-05 3e-05 3e-05 -0.0002 test 3e-05 0.0002 -0.0002 5e-05 3e-05 3e-05 -0.0002 Force Force Force Force Force Force Force benchmark 5e-05 0.0002 -5e-05 3e-05 5e-05 3e-05 -0.0002 test 5e-05 0.0002 -5e-05 3e-05 5e-05 3e-05 -0.0002 Force Force Force Force Force Force Force benchmark -5e-05 -3e-05 -0.0002 0.00047 0.00047 0.00047 -0.00047 test -5e-05 -3e-05 -0.0002 0.00048 0.00048 0.00048 -0.00048 Force Force Force Force Force Force Force benchmark -0.00047 0.00047 0.00047 -0.00047 -0.00047 -0.00047 0.00047 test -0.00048 0.00048 0.00048 -0.00048 -0.00048 -0.00048 0.00048 Force Identity_Diff Identity_Diff Ion Ion Ion Ion Ion Ion benchmark -0.00047 0.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 test -0.00048 0.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion benchmark 7.0 8.0 9.0 10.0 11.0 12.0 1.0 2.0 3.0 4.0 1.0 2.0 3.0 4.0 test 7.0 8.0 9.0 10.0 11.0 12.0 1.0 2.0 3.0 4.0 1.0 2.0 3.0 4.0 Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion PS_Energy benchmark 5.0 6.0 7.0 8.0 9.0 10.0 11.0 12.0 1.0 2.0 3.0 4.0 -12.39 test 5.0 6.0 7.0 8.0 9.0 10.0 11.0 12.0 1.0 2.0 3.0 4.0 -12.39 PS_Energy Phonon Phonon Phonon Phonon Phonon Phonon benchmark -260.1361 -0.069416 -0.069416 -0.069416 132.603 132.603 176.203 test -260.1361 -0.069416 -0.069416 -0.069416 132.603 132.603 176.206 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 181.645 181.645 181.645 239.891 239.891 239.891 317.344 test 181.644 181.644 181.644 239.891 239.891 239.891 317.358 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 317.344 317.344 350.596 350.596 358.193 425.739 425.739 test 317.358 317.358 350.607 350.607 358.204 425.749 425.749 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 425.739 586.83 586.83 586.83 1076.02 1076.02 1076.02 test 425.749 586.836 586.836 586.836 1076.02 1076.02 1076.02 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 1090.75 1565.88 1565.88 1580.6 1580.6 1580.6 1627.23 test 1090.75 1565.88 1565.88 1580.61 1580.61 1580.61 1627.23 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 1627.23 1627.23 3234.6 3242.56 3242.56 3242.56 3367.86 test 1627.23 1627.23 3234.6 3242.57 3242.57 3242.57 3367.86 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 3367.86 3367.86 3371.24 3371.24 3384.53 3384.53 3384.53 test 3367.86 3367.86 3371.24 3371.24 3384.53 3384.53 3384.53 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -0.069416 -0.069416 7.65593 132.603 132.603 176.203 181.645 test -0.069416 -0.069416 7.65353 132.603 132.603 176.206 181.644 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 181.645 182.647 239.891 239.891 240.719 317.344 317.344 test 181.644 182.647 239.891 239.891 240.719 317.358 317.358 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 317.529 350.596 350.596 358.193 425.739 425.739 484.185 test 317.543 350.607 350.607 358.204 425.749 425.749 484.194 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 586.83 586.83 591.719 1076.02 1076.02 1090.75 1091.09 test 586.836 586.836 591.725 1076.02 1076.02 1090.75 1091.09 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 1565.88 1565.88 1580.6 1580.6 1581.84 1627.23 1627.23 test 1565.88 1565.88 1580.61 1580.61 1581.84 1627.23 1627.23 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 1627.23 3234.6 3242.56 3242.56 3243.27 3367.86 3367.86 test 1627.24 3234.6 3242.57 3242.57 3243.27 3367.86 3367.86 Phonon Phonon Phonon Phonon Phonon Phonon Pseudo benchmark 3371.24 3371.24 3371.52 3384.53 3384.53 3398.46 H test 3371.24 3371.24 3371.52 3384.53 3384.53 3398.46 H Pseudo Species Species Species Species Species Species Species Species benchmark N H H H H H H H H test N H H H H H H H H Species Species Species Species Species Species Species Species benchmark H H H H N N N N test H H H H N N N N Species Species Species Species Species Species Species Species benchmark H H H H H H H H test H H H H H H H H Species Species Species Species Species Species Species Species Total benchmark H H H H N N N N 0.63 test H H H H N N N N 0.63 Total Total Total Total Total Total Total Total Total Total Total benchmark 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 test 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 Total Total Total Total d d d d d d d d d d d benchmark 6.12 6.12 6.12 6.12 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test 6.12 6.12 6.12 6.12 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 d d d d d f f f f f f f f f f f f benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 f f f f ir ir ir ir ir benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ir ir ir ir ir ir ir benchmark 0.0 0.0761315 0.0761315 0.0761315 0.0849547 0.0849547 0.0849547 test 0.0 0.0761267 0.0761267 0.0761267 0.0849525 0.0849525 0.0849525 ir ir ir ir ir ir ir benchmark 0.0291799 0.0291799 0.0291799 0.0 0.0 0.0 8.13833 test 0.0291773 0.0291773 0.0291773 0.0 0.0 0.0 8.13835 ir ir ir ir ir ir ir benchmark 8.13833 8.13833 0.580334 0.580334 0.580334 4.42384 4.42384 test 8.13835 8.13835 0.580335 0.580335 0.580335 4.42384 4.42384 ir ir ir ir ir ir ir benchmark 4.42384 0.0 0.0 0.0 0.533928 0.533928 0.533928 test 4.42384 0.0 0.0 0.0 0.53393 0.53393 0.53393 ir ir ir ir ir ir ir benchmark 0.002678 0.002678 0.002678 0.0 0.731301 0.731301 0.731301 test 0.002678 0.002678 0.002678 0.0 0.731304 0.731304 0.731304 ir ir ir ir ir ir ir benchmark 6.35746 6.35746 6.35746 0.0 0.0 10.3561 10.3561 test 6.35744 6.35744 6.35744 0.0 0.0 10.3561 10.3561 ir ir ir ir ir ir ir benchmark 10.3561 0.0 0.0 0.0 0.0 0.0 0.0 test 10.3561 0.0 0.0 0.0 0.0 0.0 0.0 ir ir ir ir ir ir ir benchmark 0.0761315 0.0761315 0.0354316 0.0849547 0.0849547 0.0376742 0.0291799 test 0.0761267 0.0761267 0.0354304 0.0849525 0.0849525 0.0376747 0.0291773 ir ir ir ir ir ir ir benchmark 0.0291799 0.0095517 0.0 0.0 0.0 8.13833 8.13833 test 0.0291773 0.0095507 0.0 0.0 0.0 8.13835 8.13835 ir ir ir ir ir ir ir benchmark 6.89192 0.580334 0.580334 1.13889 4.42384 4.42384 0.0 test 6.89192 0.580335 0.580335 1.1389 4.42384 4.42384 0.0 ir ir ir ir ir ir ir benchmark 4.86824 0.0 0.0 0.533928 0.533928 0.57482 0.002678 test 4.86824 0.0 0.0 0.53393 0.53393 0.574822 0.002678 ir ir ir ir ir ir ir benchmark 0.002678 0.0030141 0.0 0.731301 0.731301 0.580425 6.35746 test 0.002678 0.0030141 0.0 0.731304 0.731304 0.580426 6.35744 ir ir ir ir ir ir ir benchmark 6.35746 0.0 0.0 1.71522 10.3561 10.3561 15.4647 test 6.35744 0.0 0.0 1.71521 10.3561 10.3561 15.4647 p p p p p p p p p p p p p p benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.43 4.43 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.43 4.43 p p q q q q q q s s s s s s s benchmark 4.43 4.43 0.0 0.0 0.0 0.0 0.0 0.0 0.63 0.63 0.63 0.63 0.63 0.63 0.63 test 4.43 4.43 0.0 0.0 0.0 0.0 0.0 0.0 0.63 0.63 0.63 0.63 0.63 0.63 0.63 s s s s s s s s s benchmark 0.63 0.63 0.63 0.63 0.63 1.69 1.69 1.69 1.69 test 0.63 0.63 0.63 0.63 0.63 1.69 1.69 1.69 1.69 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Se-phon.param .param) 2> test.err.141216.inp=Se-phon.param >&2 && mv $(basename Se-phon.param .param).castep test.out.141216.inp=Se-phon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Se-fd Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Se-phon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Se-fd. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Se-phon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Se-fd. Passed. Charge Charge Charge Energy Energy Energy benchmark 0.0 0.0 0.0 -777.20314234 -777.20853831 -777.20848628 test 0.0 0.0 0.0 -777.20314234 -777.20853831 -777.20848628 Energy Energy Energy Energy Force benchmark -777.20854346 -777.20856029 -777.20854536 -777.20853471 0.0264 test -777.20854346 -777.20856029 -777.20854536 -777.20853471 0.0264 Force Force Force Force Force Force Force benchmark -0.00927 0.00333 -0.01531 0.00298 -0.00858 -0.01109 0.00629 test -0.00927 0.00333 -0.01531 0.00298 -0.00858 -0.01109 0.00629 Force Force Force Force Force Force Force benchmark 0.00525 -0.03869 0.01069 -0.00505 0.03266 0.00726 0.00823 test 0.00525 -0.03869 0.01069 -0.00505 0.03266 0.00726 0.00823 Force Force Force Force Force Force Force benchmark 0.00603 -0.01796 -0.00318 -0.01629 0.01987 0.00614 0.01209 test 0.00603 -0.01796 -0.00318 -0.01629 0.01987 0.00614 0.01209 Force Force Force Force Force Force Force benchmark 0.00326 2e-05 0.0042 -0.02313 -0.00615 0.00366 -0.01844 test 0.00326 2e-05 0.0042 -0.02313 -0.00615 0.00366 -0.01844 Force Force Force Force Force Force Force benchmark -0.00844 0.00568 0.00697 3e-05 -0.00934 0.01147 0.00841 test -0.00844 0.00568 0.00697 3e-05 -0.00934 0.01147 0.00841 Force Force Force Force Force Force Force benchmark -0.00193 0.00791 0.02858 0.0003 0.00514 -0.01491 0.00163 test -0.00193 0.00791 0.02858 0.0003 0.00514 -0.01491 0.00163 Force Force Force Force Force Force Force benchmark -0.01305 -0.01367 -0.01028 -0.00664 -0.03059 0.01711 0.00512 test -0.01305 -0.01367 -0.01028 -0.00664 -0.03059 0.01711 0.00512 Force Force Force Force Force Force Force benchmark 0.01466 -0.00682 0.00151 0.01593 0.00057 -0.00033 0.0 test 0.01466 -0.00682 0.00151 0.01593 0.00057 -0.00033 0.0 Force Force Force Force Force Force FreeEnergy benchmark -0.00057 -0.00033 0.0 -0.0 0.00065 -0.0 -777.20314349 test -0.00057 -0.00033 0.0 -0.0 0.00065 -0.0 -777.20314349 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -777.20853935 -777.20848759 -777.2085447 -777.20856138 -777.20854653 test -777.20853935 -777.20848759 -777.2085447 -777.20856138 -777.20854653 FreeEnergy Identity_Diff Ion Ion Ion PS_Energy Phonon Phonon benchmark -777.20853588 0.0 1.0 2.0 3.0 -254.8546 -6.93605 -6.93605 test -777.20853588 0.0 1.0 2.0 3.0 -254.8546 -6.93606 -6.93606 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 3.35336 80.3102 116.77 116.77 194.19 194.19 222.833 test 3.35336 80.3102 116.77 116.77 194.19 194.19 222.833 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -0.019492 -0.013783 -0.013783 80.3102 116.77 116.77 194.19 test -0.019492 -0.013783 -0.013783 80.3102 116.77 116.77 194.19 Phonon Phonon Pseudo Species Species Species Total Total Total benchmark 194.19 222.833 Se Se Se Se 6.0 6.0 6.0 test 194.19 222.833 Se Se Se Se 6.0 6.0 6.0 d d d f f f p p p q q q q q q s benchmark 0.0 0.0 0.0 0.0 0.0 0.0 4.05 4.05 4.05 0.0 0.0 0.0 0.0 0.0 0.0 1.95 test 0.0 0.0 0.0 0.0 0.0 0.0 4.05 4.05 4.05 0.0 0.0 0.0 0.0 0.0 0.0 1.95 s s benchmark 1.95 1.95 test 1.95 1.95 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-Imma-PhonGamma-0.param .param) 2> test.err.141216.inp=Si-Imma-PhonGamma-0.param >&2 && mv $(basename Si-Imma-PhonGamma-0.param .param).castep test.out.141216.inp=Si-Imma-PhonGamma-0.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-Imma Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-Imma-PhonGamma-0.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-Imma. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-Imma-PhonGamma-0.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-Imma. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -215.0841943 0.0 0.0 4e-05 0.0 0.0 -4e-05 test 0.0 0.0 -215.0841943 0.0 0.0 4e-05 0.0 0.0 -4e-05 FreeEnergy Identity_Diff Ion Ion PS_Energy Phonon Phonon benchmark -215.10206014 0.0 1.0 2.0 -101.863 -1.05448 -1.00384 test -215.10206014 0.0 1.0 2.0 -101.863 -1.05585 -1.00416 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 1.30943 145.227 393.454 419.361 -1.05448 -1.00384 1.30943 test 1.30489 145.227 393.454 419.361 -1.05585 -1.00416 1.30489 Phonon Phonon Phonon Pseudo Species Species Total Total d d benchmark 145.227 393.454 419.361 Si Si Si 4.0 4.0 0.0 0.0 test 145.227 393.454 419.361 Si Si Si 4.0 4.0 0.0 0.0 f f p p q q q q q q s s benchmark 0.0 0.0 2.61 2.61 0.0 0.0 0.0 0.0 0.0 0.0 1.39 1.39 test 0.0 0.0 2.61 2.61 0.0 0.0 0.0 0.0 0.0 0.0 1.39 1.39 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-fd.param .param) 2> test.err.141216.inp=Si2-fd.param >&2 && mv $(basename Si2-fd.param .param).castep test.out.141216.inp=Si2-fd.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-fd Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-fd.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-fd. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-fd.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-fd. Passed. Born Born Born Born Born Born Born benchmark -0.81382 0.0 0.0 0.0 -0.81382 0.0 0.0 test -0.81386 0.0 0.0 0.0 -0.81386 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 -0.81382 -0.81382 0.0 0.0 0.0 -0.81382 test 0.0 -0.81386 -0.81386 0.0 0.0 0.0 -0.81386 Born Born Born Born Charge Charge Energy Force benchmark 0.0 0.0 0.0 -0.81382 0.0 0.0 -213.69836855 0.0 test 0.0 0.0 0.0 -0.81386 0.0 0.0 -213.69836855 0.0 Force Force Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy benchmark 0.0 0.0 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -100.4809 test 0.0 0.0 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -100.4809 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -0.026685 -0.026685 -0.026685 494.61 494.61 494.61 -0.026685 test -0.026685 -0.026685 -0.026685 494.606 494.606 494.606 -0.026685 Phonon Phonon Phonon Phonon Phonon Pseudo Species benchmark -0.026685 59.5647 494.61 494.61 494.61 Si Si test -0.026685 59.568 494.606 494.606 494.606 Si Si Species Species Species Total Total d d f f ir ir ir ir benchmark Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ir ir ir ir ir ir ir ir p p q q q q q q s benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.72 2.72 0.0 0.0 0.0 0.0 0.0 0.0 1.28 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.72 2.72 0.0 0.0 0.0 0.0 0.0 0.0 1.28 s benchmark 1.28 test 1.28 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-interp.param .param) 2> test.err.141216.inp=Si2-interp.param >&2 && mv $(basename Si2-interp.param .param).castep test.out.141216.inp=Si2-interp.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-interp Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-interp.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-interp. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-interp.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-interp. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -214.69415661 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 -214.69415661 0.0 0.0 0.0 -0.0 0.0 0.0 Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon benchmark 0.0 1.0 2.0 -101.58 -0.026685 -0.026685 -0.026685 test 0.0 1.0 2.0 -101.58 -0.026685 -0.026685 -0.026685 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 544.3 544.3 544.3 22.8031 22.8031 43.5412 542.934 test 544.3 544.3 544.3 22.8031 22.8031 43.5363 542.934 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 542.934 543.548 44.9571 44.9571 86.5804 538.876 538.876 test 542.934 543.548 44.9582 44.9582 86.5715 538.876 538.876 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 541.242 65.8103 65.8103 128.627 532.256 532.256 537.244 test 541.243 65.814 65.814 128.616 532.255 532.255 537.247 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 84.7163 84.7163 169.218 523.334 523.334 531.379 101.063 test 84.7239 84.7239 169.206 523.333 523.333 531.383 101.074 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 101.063 207.94 512.545 512.545 523.486 114.33 114.33 test 101.074 207.929 512.543 512.543 523.49 114.344 114.344 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 244.459 500.528 500.528 513.473 124.184 124.184 278.546 test 244.45 500.525 500.525 513.476 124.195 124.195 278.54 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 488.118 488.118 501.34 130.595 130.595 310.101 476.278 test 488.115 488.115 501.343 130.597 130.597 310.098 476.277 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 476.278 487.182 133.954 133.954 339.156 465.974 465.974 test 476.277 487.184 133.943 133.943 339.155 465.978 465.978 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 471.152 135.095 135.095 365.856 453.406 458.034 458.034 test 471.153 135.067 135.067 365.856 453.406 458.043 458.043 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 135.117 135.117 390.421 434.049 453.05 453.05 134.993 test 135.075 135.075 390.421 434.049 453.063 453.063 134.946 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 134.993 413.088 413.088 451.354 451.354 136.25 143.605 test 134.946 413.088 413.088 451.368 451.368 136.204 143.561 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 408.83 410.789 451.886 454.271 139.313 166.103 398.634 test 408.827 410.788 451.9 454.288 139.271 166.065 398.624 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 404.203 453.584 460.53 143.284 195.038 385.478 394.779 test 404.202 453.597 460.553 143.247 195.01 385.462 394.776 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 456.435 467.372 146.89 223.073 370.781 385.547 460.455 test 456.447 467.4 146.859 223.059 370.761 385.538 460.465 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 473.712 148.925 242.427 355.216 382.058 465.636 479.267 test 473.741 148.899 242.43 355.196 382.04 465.644 479.295 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 148.462 246.241 339.081 390.245 471.928 484.104 144.932 test 148.44 246.26 339.061 390.219 471.936 484.128 144.915 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 235.183 322.33 409.216 479.223 488.504 138.142 215.444 test 235.209 322.312 409.192 479.229 488.524 138.127 215.471 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 304.549 432.903 487.339 492.901 128.23 191.809 284.984 test 304.534 432.885 487.343 492.916 128.218 191.834 284.971 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 456.778 496.023 497.785 115.605 166.8 262.686 478.602 test 456.767 496.025 497.794 115.594 166.821 262.674 478.597 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 503.555 504.958 100.857 141.654 236.755 497.386 510.351 test 503.56 504.959 100.847 141.67 236.743 497.385 510.353 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 513.781 84.6666 116.923 206.574 512.784 517.954 522.105 test 513.781 84.6576 116.934 206.562 512.786 517.955 522.105 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 67.6961 92.767 171.955 524.811 525.8 529.548 50.4952 test 67.6882 92.7732 171.944 524.814 525.801 529.548 50.4888 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 69.1376 133.168 533.111 533.682 535.754 33.4237 45.8969 test 69.1404 133.158 533.111 533.684 535.754 33.4191 45.8976 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 90.8855 539.063 539.702 540.421 16.6155 22.8941 46.0961 test 90.8783 539.063 539.703 540.421 16.613 22.894 46.0922 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 542.95 543.17 543.318 -0.026685 -0.026685 -0.026685 544.3 test 542.949 543.17 543.318 -0.026685 -0.026685 -0.026685 544.3 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 544.3 544.3 17.8182 17.8182 44.5742 543.179 543.31 test 544.3 544.3 17.8168 17.8168 44.5709 543.179 543.31 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 543.31 35.0771 35.0771 88.5845 539.789 540.426 540.426 test 543.31 35.0747 35.0747 88.5782 539.79 540.426 540.426 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 51.241 51.241 131.501 534.062 535.893 535.893 65.8269 test 51.238 51.238 131.492 534.065 535.892 535.892 65.824 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 65.8269 172.86 525.917 530.1 530.1 78.4424 78.4424 test 65.824 172.85 525.922 530.099 530.099 78.4403 78.4403 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 212.293 515.293 523.547 523.547 88.8272 88.8272 249.547 test 212.283 515.299 523.547 523.547 88.8265 88.8265 249.538 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 502.182 516.797 516.797 96.8898 96.8898 284.488 486.639 test 502.189 516.796 516.796 96.8909 96.8909 284.481 486.647 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 510.414 510.414 102.718 102.718 317.09 468.78 504.91 test 510.412 510.412 102.721 102.721 317.084 468.787 504.907 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 504.91 106.547 106.547 347.389 448.763 500.693 500.693 test 504.907 106.552 106.552 347.386 448.769 500.691 500.691 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 108.676 108.676 375.355 426.845 498.054 498.054 109.354 test 108.682 108.682 375.356 426.849 498.051 498.051 109.36 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 109.354 396.794 407.401 497.156 497.156 111.7 117.52 test 109.36 396.8 407.4 497.153 497.153 111.706 117.528 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 394.76 406.592 496.056 496.643 118.236 138.288 388.843 test 394.764 406.591 496.053 496.64 118.239 138.298 388.843 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 404.286 492.932 495.093 127.782 164.759 379.699 400.799 test 404.283 492.93 495.093 127.782 164.772 379.693 400.793 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 488.262 492.491 139.124 191.23 368.725 396.549 482.701 test 488.262 492.496 139.12 191.243 368.712 396.541 482.703 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 488.857 151.447 213.09 358.453 391.909 476.968 484.31 test 488.868 151.437 213.103 358.432 391.896 476.975 484.327 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 164.426 226.022 352.526 387.036 471.798 479.142 178.068 test 164.412 226.029 352.5 387.018 471.81 479.166 178.05 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 227.497 353.563 381.755 467.93 473.902 192.352 219.542 test 227.495 353.536 381.733 467.949 473.93 192.332 219.53 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 360.032 375.594 466.041 469.408 206.704 206.704 368.171 test 360.005 375.569 466.066 469.438 206.686 206.686 368.145 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 368.171 466.571 466.571 201.725 201.725 371.453 371.453 test 368.145 466.6 466.6 201.705 201.705 371.429 371.429 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 465.906 465.906 188.509 188.509 379.923 379.923 463.943 test 465.934 465.934 188.483 188.483 379.904 379.904 463.969 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 463.943 170.909 170.909 390.792 390.792 460.811 460.811 test 463.969 170.876 170.876 390.779 390.779 460.834 460.834 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 153.263 153.263 401.504 401.504 456.875 456.875 139.986 test 153.224 153.224 401.498 401.498 456.894 456.894 139.941 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 139.986 409.795 409.795 453.082 453.082 134.993 134.993 test 139.941 409.793 409.793 453.098 453.098 134.946 134.946 Phonon Phonon Phonon Phonon Pseudo Species Species Total benchmark 413.088 413.088 451.354 451.354 Si Si Si 4.0 test 413.088 413.088 451.368 451.368 Si Si Si 4.0 Total d d f f p p q q q q q q benchmark 4.0 0.0 0.0 0.0 0.0 2.71 2.71 0.0 0.0 0.0 0.042 0.042 0.0 test 4.0 0.0 0.0 0.0 0.0 2.71 2.71 0.0 0.0 0.0 0.042 0.042 0.0 q q q q q q q q q q q benchmark 0.083 0.083 0.0 0.125 0.125 0.0 0.167 0.167 0.0 0.208 0.208 test 0.083 0.083 0.0 0.125 0.125 0.0 0.167 0.167 0.0 0.208 0.208 q q q q q q q q q q q benchmark 0.0 0.25 0.25 0.0 0.292 0.292 0.0 0.333 0.333 0.0 0.375 test 0.0 0.25 0.25 0.0 0.292 0.292 0.0 0.333 0.333 0.0 0.375 q q q q q q q q q q q benchmark 0.375 0.0 0.417 0.417 0.0 0.458 0.458 0.0 0.5 0.5 0.0 test 0.375 0.0 0.417 0.417 0.0 0.458 0.458 0.0 0.5 0.5 0.0 q q q q q q q q q q q benchmark 0.529 0.529 0.059 0.559 0.559 0.118 0.588 0.588 0.176 0.618 0.618 test 0.529 0.529 0.059 0.559 0.559 0.118 0.588 0.588 0.176 0.618 0.618 q q q q q q q q q q q benchmark 0.235 0.647 0.647 0.294 0.676 0.676 0.353 0.706 0.706 0.412 0.735 test 0.235 0.647 0.647 0.294 0.676 0.676 0.353 0.706 0.706 0.412 0.735 q q q q q q q q q q q benchmark 0.735 0.471 0.765 0.765 0.529 0.794 0.794 0.588 0.824 0.824 0.647 test 0.735 0.471 0.765 0.765 0.529 0.794 0.794 0.588 0.824 0.824 0.647 q q q q q q q q q q q benchmark 0.853 0.853 0.706 0.882 0.882 0.765 0.912 0.912 0.824 0.941 0.941 test 0.853 0.853 0.706 0.882 0.882 0.765 0.912 0.912 0.824 0.941 0.941 q q q q q q q q q q q benchmark 0.882 0.971 0.971 0.941 1.0 1.0 1.0 0.955 0.955 0.955 0.909 test 0.882 0.971 0.971 0.941 1.0 1.0 1.0 0.955 0.955 0.955 0.909 q q q q q q q q q q q benchmark 0.909 0.909 0.864 0.864 0.864 0.818 0.818 0.818 0.773 0.773 0.773 test 0.909 0.909 0.864 0.864 0.864 0.818 0.818 0.818 0.773 0.773 0.773 q q q q q q q q q q q benchmark 0.727 0.727 0.727 0.682 0.682 0.682 0.636 0.636 0.636 0.591 0.591 test 0.727 0.727 0.727 0.682 0.682 0.682 0.636 0.636 0.636 0.591 0.591 q q q q q q q q q q q benchmark 0.591 0.545 0.545 0.545 0.5 0.5 0.5 0.5 0.528 0.472 0.5 test 0.591 0.545 0.545 0.545 0.5 0.5 0.5 0.5 0.528 0.472 0.5 q q q q q q q q q q q benchmark 0.556 0.444 0.5 0.583 0.417 0.5 0.611 0.389 0.5 0.639 0.361 test 0.556 0.444 0.5 0.583 0.417 0.5 0.611 0.389 0.5 0.639 0.361 q q q q q q q q q q q benchmark 0.5 0.667 0.333 0.5 0.694 0.306 0.5 0.722 0.278 0.5 0.75 test 0.5 0.667 0.333 0.5 0.694 0.306 0.5 0.722 0.278 0.5 0.75 q q q q q q q q q q q benchmark 0.25 0.5 0.708 0.208 0.5 0.667 0.167 0.5 0.625 0.125 0.5 test 0.25 0.5 0.708 0.208 0.5 0.667 0.167 0.5 0.625 0.125 0.5 q q q q q q q q s s benchmark 0.583 0.083 0.5 0.542 0.042 0.5 0.5 0.0 1.29 1.29 test 0.583 0.083 0.5 0.542 0.042 0.5 0.5 0.0 1.29 1.29 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-phonon.param .param) 2> test.err.141216.inp=Si2-phonon.param >&2 && mv $(basename Si2-phonon.param .param).castep test.out.141216.inp=Si2-phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-phon-7bands Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-phon-7bands. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-phon-7bands. Passed. Born Born Born Born Born Born Born benchmark -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 test -1.01678 0.0 0.0 0.0 -1.01678 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 test 0.0 -1.01678 -1.01678 0.0 0.0 0.0 -1.01678 Born Born Born Born Charge Charge Energy Force benchmark 0.0 0.0 0.0 -1.01675 0.0 0.0 -215.12804997 0.0 test 0.0 0.0 0.0 -1.01678 0.0 0.0 -215.12804997 0.0 Force Force Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy benchmark 0.0 0.0 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 test 0.0 -0.0 -0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -0.026685 -0.026685 66.9635 523.064 523.064 523.064 151.993 test -0.026685 -0.026685 66.9658 523.07 523.07 523.07 151.985 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 151.993 416.934 416.934 466.395 466.395 106.583 106.583 test 151.985 416.938 416.938 466.404 466.404 106.601 106.601 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 380.492 416.062 499.759 499.759 210.208 210.208 360.171 test 380.468 416.074 499.768 499.768 210.199 210.199 360.182 Phonon Phonon Phonon Pseudo Species Species Species Species benchmark 360.171 468.759 468.759 Si Si Si Si Si test 360.182 468.765 468.765 Si Si Si Si Si Total Total d d f f ir ir ir ir ir ir p p q benchmark 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 test 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 q q q q q q q q q q q s s benchmark 0.0 0.0 0.5 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 test 0.0 0.0 0.5 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-phonon.param .param) 2> test.err.141216.inp=Si2-phonon.param >&2 && mv $(basename Si2-phonon.param .param).castep test.out.141216.inp=Si2-phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-phonon Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-phonon. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-phonon. Passed. Born Born Born Born Born Born Born benchmark -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 test -1.01678 0.0 0.0 0.0 -1.01678 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 test 0.0 -1.01678 -1.01678 0.0 0.0 0.0 -1.01678 Born Born Born Born Charge Charge Energy Force benchmark 0.0 0.0 0.0 -1.01675 0.0 0.0 -215.12804997 0.0 test 0.0 0.0 0.0 -1.01678 0.0 0.0 -215.12804997 -0.0 Force Force Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy benchmark 0.0 0.0 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 test 0.0 0.0 0.0 0.0 -0.0 0.0 1.0 2.0 1.0 2.0 -101.58 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -0.026685 -0.026685 66.9637 523.065 523.065 523.065 151.995 test -0.026685 -0.026685 66.9659 523.07 523.07 523.07 152.01 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 151.995 416.934 416.934 466.394 466.394 106.529 106.529 test 152.01 416.938 416.938 466.396 466.396 106.521 106.521 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 380.509 416.088 499.753 499.753 210.209 210.209 360.184 test 380.525 416.091 499.756 499.756 210.227 210.227 360.184 Phonon Phonon Phonon Pseudo Species Species Species Species benchmark 360.184 468.749 468.749 Si Si Si Si Si test 360.184 468.75 468.75 Si Si Si Si Si Total Total d d f f ir ir ir ir ir ir p p q benchmark 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 test 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 q q q q q q q q q q q s s benchmark 0.0 0.0 0.5 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 test 0.0 0.0 0.5 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-phonon-dm.param .param) 2> test.err.141216.inp=Si2-phonon-dm.param >&2 && mv $(basename Si2-phonon-dm.param .param).castep test.out.141216.inp=Si2-phonon-dm.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-phonon Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phonon-dm.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-phonon. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phonon-dm.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-phonon. Passed. Born Born Born Born Born Born Born benchmark -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 test -1.01678 0.0 0.0 0.0 -1.01678 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 test 0.0 -1.01678 -1.01678 0.0 0.0 0.0 -1.01678 Born Born Born Born Charge Charge Energy Force benchmark 0.0 0.0 0.0 -1.01675 0.0 0.0 -215.12804997 0.0 test 0.0 0.0 0.0 -1.01678 0.0 0.0 -215.12804997 -0.0 Force Force Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy benchmark 0.0 0.0 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 test 0.0 0.0 0.0 0.0 -0.0 0.0 1.0 2.0 1.0 2.0 -101.58 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -0.026685 -0.026685 66.9637 523.06 523.06 523.06 151.96 test -0.026685 -0.026685 66.9659 523.06 523.06 523.06 151.962 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 151.96 416.931 416.931 466.399 466.399 106.498 106.498 test 151.962 416.932 416.932 466.4 466.4 106.499 106.499 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 380.478 416.064 499.774 499.774 210.229 210.229 360.177 test 380.478 416.065 499.773 499.773 210.229 210.229 360.177 Phonon Phonon Phonon Pseudo Species Species Species Species benchmark 360.177 468.737 468.737 Si Si Si Si Si test 360.177 468.737 468.737 Si Si Si Si Si Total Total d d f f ir ir ir ir ir ir p p q benchmark 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 test 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 q q q q q q q q q q q s s benchmark 0.0 0.0 0.5 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 test 0.0 0.0 0.5 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-phon-born.param .param) 2> test.err.141216.inp=Si2-phon-born.param >&2 && mv $(basename Si2-phon-born.param .param).castep test.out.141216.inp=Si2-phon-born.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-phonon Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phon-born.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-phonon. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phon-born.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-phonon. Passed. Born Born Born Born Born Born Born benchmark -1.01651 0.0 0.0 0.0 -1.01651 0.0 0.0 test -1.01706 0.0 0.0 0.0 -1.01706 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 -1.01651 -1.01651 0.0 0.0 0.0 -1.01651 test 0.0 -1.01706 -1.01706 0.0 0.0 0.0 -1.01706 Born Born Born Born Charge Charge Energy Force benchmark 0.0 0.0 0.0 -1.01651 0.0 0.0 -215.12804997 0.0 test 0.0 0.0 0.0 -1.01706 0.0 0.0 -215.12804997 -0.0 Force Force Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy benchmark 0.0 0.0 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 test 0.0 0.0 0.0 0.0 -0.0 0.0 1.0 2.0 1.0 2.0 -101.58 Phonon Phonon Phonon Phonon Phonon Phonon Pseudo benchmark -0.026685 -0.026685 -0.026685 523.065 523.065 523.065 Si test -0.026685 -0.026685 -0.026685 523.07 523.07 523.07 Si Species Species Species Species Total Total d d f f ir ir benchmark Si Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 test Si Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 ir ir ir ir p p q q q s s benchmark 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 1.32 1.32 test 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 1.32 1.32 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-raman.param .param) 2> test.err.141216.inp=Si2-raman.param >&2 && mv $(basename Si2-raman.param .param).castep test.out.141216.inp=Si2-raman.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-raman Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-raman.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-raman. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-raman.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-raman. Passed. Born Born Born Born Born Born Born benchmark -1.08357 0.0 0.0 0.0 -1.08357 0.0 0.0 test -1.08358 0.0 0.0 0.0 -1.08358 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 -1.08357 -1.08357 0.0 0.0 0.0 -1.08357 test 0.0 -1.08358 -1.08358 0.0 0.0 0.0 -1.08358 Born Born Born Born Charge Charge Energy Force benchmark 0.0 0.0 0.0 -1.08357 0.0 0.0 -215.54241143 0.0 test 0.0 0.0 0.0 -1.08358 0.0 0.0 -215.54241143 0.0 Force Force Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy benchmark 0.0 0.0 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.863 test 0.0 0.0 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.863 Phonon Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 2.72148 2.72148 2.72148 524.271 524.271 524.271 2.72148 2.72148 test 2.4348 2.4348 2.4348 524.27 524.27 524.27 2.4348 2.4348 Phonon Phonon Phonon Phonon Pseudo Raman Raman Raman Raman benchmark 68.9891 524.271 524.271 524.271 Si 0.0 0.0 0.0 6946.87 test 68.9794 524.27 524.27 524.27 Si 0.0 0.0 0.0 6949.73 Raman Raman Species Species Species Species Total Total d d benchmark 6947.38 6947.12 Si Si Si Si 4.0 4.0 0.0 0.0 test 6949.73 6949.73 Si Si Si Si 4.0 4.0 0.0 0.0 f f ir ir ir ir ir ir ir ir ir ir ir ir p p q benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.67 2.67 0.0 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.67 2.67 0.0 q q q q q s s benchmark 0.0 0.0 0.0 0.0 0.0 1.33 1.33 test 0.0 0.0 0.0 0.0 0.0 1.33 1.33 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-sc.param .param) 2> test.err.141216.inp=Si2-sc.param >&2 && mv $(basename Si2-sc.param .param).castep test.out.141216.inp=Si2-sc.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-rs-asr Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-sc.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-rs-asr. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-sc.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-rs-asr. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -216.09794109 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 -216.09794109 0.0 0.0 0.0 0.0 0.0 0.0 Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon Phonon benchmark 0.0 1.0 2.0 -102.1063 -7.1e-05 -7.1e-05 -7.1e-05 500.451 test 0.0 1.0 2.0 -102.1063 -7.1e-05 -7.1e-05 -7.1e-05 500.451 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 500.451 500.451 83.4305 83.4305 228.932 434.274 483.78 test 500.451 500.451 83.4305 83.4305 228.933 434.274 483.78 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 483.78 55.9294 55.9294 288.409 455.919 455.919 456.514 test 483.78 55.9295 55.9295 288.409 455.919 455.919 456.514 Phonon Phonon Phonon Phonon Phonon Phonon Pseudo Species benchmark 95.8908 163.495 313.316 380.206 460.52 461.943 Si Si test 95.8908 163.495 313.316 380.206 460.52 461.943 Si Si Species Total Total d d f f p p q q q benchmark Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 0.0 0.0 0.0 test Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 0.0 0.0 0.0 q q q q q q q q q s benchmark 0.0 0.333 0.0 0.0 0.333 0.333 0.333 -0.333 -0.333 1.34 test 0.0 0.333 0.0 0.0 0.333 0.333 0.333 -0.333 -0.333 1.34 s benchmark 1.34 test 1.34 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-sc-spherical.param .param) 2> test.err.141216.inp=Si2-sc-spherical.param >&2 && mv $(basename Si2-sc-spherical.param .param).castep test.out.141216.inp=Si2-sc-spherical.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-super-sph Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-sc-spherical.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-super-sph. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-sc-spherical.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-super-sph. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -216.09794109 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 -216.09794109 0.0 0.0 0.0 0.0 0.0 0.0 Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon benchmark 0.0 1.0 2.0 -102.1063 -0.026685 -0.026685 -0.026685 test 0.0 1.0 2.0 -102.1063 -0.026685 -0.026685 -0.026685 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 494.119 494.119 494.119 138.059 172.342 315.97 379.889 test 494.119 494.119 494.119 138.059 172.342 315.97 379.889 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 463.089 474.44 143.753 143.753 247.059 427.919 472.745 test 463.089 474.44 143.753 143.753 247.059 427.919 472.745 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 472.745 84.2245 84.2245 237.649 433.216 486.888 486.888 test 472.745 84.2245 84.2245 237.649 433.216 486.888 486.888 Pseudo Species Species Total Total d d f f p p q benchmark Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 0.0 test Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 0.0 q q q q q q q q q q benchmark 0.0 0.0 -0.333 -0.333 0.333 0.333 0.333 0.0 0.333 0.333 test 0.0 0.0 -0.333 -0.333 0.333 0.333 0.333 0.0 0.333 0.333 q s s benchmark 0.333 1.34 1.34 test 0.333 1.34 1.34 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-sc.param .param) 2> test.err.141216.inp=Si2-sc.param >&2 && mv $(basename Si2-sc.param .param).castep test.out.141216.inp=Si2-sc.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-supercell Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-sc.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-supercell. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-sc.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-supercell. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -216.09794109 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 -216.09794109 0.0 0.0 0.0 0.0 0.0 0.0 Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon benchmark 0.0 1.0 2.0 -102.1063 -0.026685 -0.026685 -0.026685 test 0.0 1.0 2.0 -102.1063 -0.026685 -0.026685 -0.026685 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 500.451 500.451 500.451 95.891 163.495 313.316 380.206 test 500.451 500.451 500.451 95.8911 163.495 313.316 380.206 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 460.52 461.943 55.9311 55.9311 288.41 455.919 455.919 test 460.52 461.943 55.9313 55.9313 288.41 455.919 455.919 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 456.515 83.4297 83.4297 228.933 434.274 483.781 483.781 test 456.515 83.4297 83.4297 228.933 434.274 483.781 483.781 Pseudo Species Species Total Total d d f f p p q benchmark Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 0.0 test Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 0.0 q q q q q q q q q q benchmark 0.0 0.0 -0.333 -0.333 0.333 0.333 0.333 0.0 0.333 0.333 test 0.0 0.0 -0.333 -0.333 0.333 0.333 0.333 0.0 0.333 0.333 q s s benchmark 0.333 1.34 1.34 test 0.333 1.34 1.34 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-thermo.param .param) 2> test.err.141216.inp=Si2-thermo.param >&2 && mv $(basename Si2-thermo.param .param).castep test.out.141216.inp=Si2-thermo.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-thermo Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-thermo.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-thermo. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-thermo.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-thermo. Passed. Charge Charge Cv(J/mol/K) Cv(J/mol/K) Cv(J/mol/K) Cv(J/mol/K) benchmark 0.0 0.0 0.0 14.857 30.902 39.294 test 0.0 0.0 0.0 14.857 30.901 39.294 Cv(J/mol/K) Cv(J/mol/K) Cv(J/mol/K) Cv(J/mol/K) Cv(J/mol/K) benchmark 43.362 45.52 46.777 47.565 48.09 test 43.362 45.52 46.777 47.565 48.09 Cv(J/mol/K) Cv(J/mol/K) E(eV) E(eV) E(eV) E(eV) E(eV) benchmark 48.456 48.721 0.125988 0.131825 0.15619 0.193104 0.236175 test 48.456 48.721 0.125989 0.131826 0.15619 0.193105 0.236176 E(eV) E(eV) E(eV) E(eV) E(eV) E(eV) Energy benchmark 0.282343 0.330227 0.379146 0.428733 0.478775 0.529141 -215.12804997 test 0.282344 0.330227 0.379146 0.428733 0.478775 0.529141 -215.12804997 F(eV) F(eV) F(eV) F(eV) F(eV) F(eV) F(eV) benchmark 0.125988 0.123325 0.106759 0.074412 0.028472 -0.02875 -0.095445 test 0.125989 0.123326 0.10676 0.074413 0.028473 -0.028749 -0.095444 F(eV) F(eV) F(eV) F(eV) Force Force Force Force Force benchmark -0.170247 -0.252109 -0.340215 -0.433912 0.0 0.0 0.0 0.0 0.0 test -0.170245 -0.252107 -0.340213 -0.43391 0.0 0.0 0.0 -0.0 0.0 Force Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon benchmark 0.0 0.0 1.0 2.0 -101.58 129.737 129.737 394.687 test -0.0 0.0 1.0 2.0 -101.58 129.747 129.747 394.691 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 430.352 461.802 461.802 115.146 125.367 358.819 428.197 test 430.355 461.806 461.806 115.11 125.336 358.837 428.204 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 498.981 501.878 165.522 188.063 369.99 376.633 473.8 test 498.989 501.884 165.515 188.07 370.0 376.645 473.804 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 482.485 135.489 180.958 320.511 434.662 485.144 499.351 test 482.481 135.463 180.943 320.525 434.67 485.157 499.352 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 173.6 208.69 343.857 378.054 478.385 489.014 141.249 test 173.587 208.684 343.868 378.073 478.391 489.011 141.25 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 184.484 281.662 448.891 495.915 503.267 136.822 181.101 test 184.474 281.657 448.913 495.918 503.269 136.826 181.091 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 284.47 448.797 496.742 505.153 136.092 170.2 297.36 test 284.463 448.82 496.743 505.154 136.093 170.19 297.359 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 447.669 496.325 502.988 146.355 164.959 324.071 446.828 test 447.689 496.327 502.988 146.343 164.963 324.076 446.837 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 477.598 486.459 130.519 137.365 406.72 409.727 461.699 test 477.606 486.461 130.539 137.366 406.722 409.735 461.7 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 466.059 116.476 124.758 377.898 411.453 498.876 501.048 test 466.063 116.465 124.742 377.92 411.456 498.878 501.049 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 139.391 140.424 386.742 419.604 466.428 467.428 147.753 test 139.399 140.432 386.748 419.608 466.431 467.43 147.74 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 214.535 352.161 383.219 471.01 494.188 124.051 144.605 test 214.533 352.168 383.23 471.024 494.184 124.026 144.58 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 328.273 441.789 497.389 502.617 113.269 123.539 319.408 test 328.284 441.803 497.397 502.62 113.241 123.52 319.419 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 457.164 500.919 504.283 114.524 120.536 305.031 465.162 test 457.176 500.926 504.286 114.511 120.513 305.04 465.176 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 504.023 504.063 120.584 138.874 288.069 468.691 500.954 test 504.027 504.066 120.572 138.862 288.076 468.705 500.959 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 505.247 131.133 156.705 277.523 469.786 495.602 503.111 test 505.249 131.121 156.701 277.528 469.799 495.608 503.111 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 150.127 208.069 333.926 395.896 484.091 500.931 139.46 test 150.112 208.043 333.934 395.918 484.102 500.931 139.463 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 162.043 305.476 463.169 479.318 492.706 125.058 162.687 test 162.038 305.483 463.178 479.324 492.707 125.067 162.684 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 255.142 473.621 503.386 506.516 127.936 158.222 262.368 test 255.138 473.639 503.385 506.518 127.944 158.22 262.365 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 472.682 502.374 504.679 143.514 146.375 348.872 446.624 test 472.7 502.374 504.679 143.516 146.377 348.877 446.63 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 471.176 475.277 110.35 110.35 335.998 450.39 502.817 test 471.18 475.281 110.345 110.345 336.009 450.403 502.817 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 502.817 143.327 160.969 390.219 395.71 466.744 475.451 test 502.817 143.342 160.969 390.223 395.72 466.745 475.451 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 166.047 218.87 339.587 378.082 477.458 493.681 156.529 test 166.036 218.861 339.592 378.106 477.466 493.677 156.53 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 198.045 307.866 422.292 487.552 496.914 106.416 114.386 test 198.037 307.868 422.313 487.554 496.912 106.43 114.391 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 259.608 487.868 507.446 508.689 109.112 116.922 275.44 test 259.612 487.883 507.446 508.686 109.116 116.932 275.446 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 481.697 504.432 508.018 148.599 201.414 306.469 421.441 test 481.712 504.432 508.015 148.604 201.402 306.467 421.465 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 489.19 502.416 106.731 106.731 291.956 476.326 506.155 test 489.194 502.414 106.736 106.736 291.964 476.341 506.154 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 506.155 125.297 155.249 337.881 431.971 493.239 501.972 test 506.154 125.285 155.24 337.896 431.98 493.244 501.971 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 138.435 189.594 345.355 405.256 484.809 500.256 150.224 test 138.424 189.579 345.376 405.262 484.817 500.254 150.228 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 220.427 324.14 395.221 482.688 502.812 151.645 229.561 test 220.41 324.138 395.248 482.694 502.809 151.635 229.549 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 338.437 378.285 475.709 499.629 161.434 214.568 341.369 test 338.434 378.311 475.722 499.625 161.431 214.554 341.38 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 381.912 479.28 495.038 148.772 189.012 364.056 393.959 test 381.931 479.285 495.034 148.781 189.01 364.065 393.969 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 469.156 485.406 148.127 217.727 342.657 385.119 478.209 test 469.161 485.403 148.118 217.714 342.668 385.134 478.22 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 499.669 152.266 170.4 303.785 448.148 488.853 490.252 test 499.665 152.266 170.398 303.791 448.161 488.855 490.253 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 123.86 139.316 243.711 489.108 500.4 507.732 141.931 test 123.868 139.323 243.718 489.118 500.403 507.73 141.936 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 189.99 318.041 420.789 490.867 503.726 142.308 189.164 test 189.975 318.043 420.811 490.87 503.725 142.299 189.175 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 375.037 387.763 466.197 485.929 159.96 205.664 335.068 test 375.042 387.77 466.209 485.925 159.957 205.651 335.078 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 396.378 479.713 493.028 157.58 188.606 320.376 422.685 test 396.396 479.719 493.026 157.58 188.6 320.383 422.701 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 483.489 490.833 117.007 123.292 346.568 437.333 500.632 test 483.491 490.832 117.001 123.279 346.579 437.346 500.633 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 501.804 144.487 148.819 306.252 467.727 480.695 489.292 test 501.805 144.485 148.817 306.258 467.736 480.701 489.294 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 143.064 178.07 307.333 445.708 484.394 495.622 123.819 test 143.062 178.062 307.339 445.721 484.398 495.623 123.816 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 128.288 232.802 496.552 497.875 510.341 111.394 119.927 test 128.297 232.81 496.557 497.881 510.342 111.402 119.932 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 210.285 501.704 505.077 513.862 62.592 64.6265 130.332 test 210.292 501.711 505.081 513.863 62.6038 64.6324 130.338 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 517.909 518.126 521.319 46.266 59.1777 118.08 519.435 test 517.914 518.13 521.322 46.2796 59.1854 118.084 519.44 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 520.337 521.055 78.4411 90.5965 161.531 513.584 514.206 test 520.344 521.057 78.458 90.6076 161.539 513.589 514.209 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 519.061 31.0857 31.0857 91.3365 521.959 522.089 522.089 test 519.062 31.0914 31.0914 91.3406 521.966 522.094 522.094 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 84.8384 85.2989 178.751 511.659 513.851 517.385 140.606 test 84.8567 85.3119 178.758 511.667 513.853 517.385 140.61 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 158.123 284.827 469.21 488.799 497.587 139.839 146.629 test 158.121 284.834 469.221 488.802 497.587 139.833 146.638 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 329.907 463.617 472.092 480.635 111.176 111.176 373.769 test 329.914 463.62 472.1 480.636 111.163 111.163 373.788 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 421.347 501.033 501.033 127.67 156.806 366.112 405.475 test 421.354 501.034 501.034 127.661 156.788 366.133 405.481 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 493.009 501.447 142.43 188.809 351.491 410.511 468.913 test 493.013 501.448 142.437 188.806 351.499 410.519 468.92 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 487.725 136.311 160.758 379.503 412.227 464.017 476.719 test 487.723 136.325 160.759 379.509 412.234 464.021 476.72 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 42.0505 42.0505 93.3559 521.045 521.045 522.891 -0.026685 test 42.0572 42.0572 93.3615 521.05 521.05 522.896 -0.026685 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -0.026685 66.9635 523.064 523.064 523.064 -0.026685 -0.026685 test -0.026685 66.9658 523.07 523.07 523.07 -0.026685 -0.026685 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 66.9635 523.064 523.064 523.064 145.0 163.129 360.241 test 66.9658 523.07 523.07 523.07 144.995 163.141 360.248 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 421.822 469.596 478.309 139.545 163.897 344.33 439.561 test 421.828 469.603 478.308 139.538 163.907 344.338 439.564 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 469.306 482.451 158.451 170.953 338.223 423.809 480.355 test 469.315 482.45 158.451 170.953 338.231 423.82 480.355 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 480.43 121.708 146.36 272.579 471.972 503.745 505.657 test 480.431 121.722 146.358 272.582 471.988 503.742 505.657 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 89.5539 113.408 193.75 506.864 511.833 514.581 111.176 test 89.5764 113.419 193.755 506.874 511.836 514.578 111.182 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 119.73 221.245 499.997 504.438 512.595 137.321 159.452 test 119.744 221.253 500.005 504.441 512.594 137.329 159.453 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 267.337 471.542 498.421 500.845 138.78 176.492 332.272 test 267.341 471.556 498.423 500.844 138.779 176.477 332.28 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 419.483 491.668 501.784 113.847 138.867 230.139 492.041 test 419.501 491.672 501.783 113.864 138.873 230.142 492.052 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 506.593 509.179 98.0225 99.6164 180.414 509.337 509.908 test 506.595 509.176 98.0307 99.63 180.423 509.342 509.911 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 518.146 70.1713 84.3664 162.375 514.712 515.956 518.082 test 518.148 70.1919 84.3791 162.382 514.72 515.959 518.081 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 59.2234 59.2234 139.806 518.065 519.319 519.319 122.972 test 59.2391 59.2391 139.811 518.074 519.321 519.321 122.965 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 149.191 301.32 460.506 495.439 503.936 80.8175 80.8175 test 149.192 301.33 460.517 495.444 503.933 80.8268 80.8268 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 145.389 514.774 514.774 521.344 149.661 192.353 317.862 test 145.399 514.779 514.779 521.347 149.656 192.34 317.866 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 420.988 487.506 498.222 150.782 199.816 341.662 395.64 test 421.008 487.511 498.221 150.775 199.799 341.674 395.657 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 484.445 498.366 108.301 134.254 231.712 492.556 508.443 test 484.452 498.365 108.317 134.258 231.711 492.571 508.445 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 509.458 130.337 147.601 264.01 483.445 492.058 503.967 test 509.455 130.326 147.606 264.017 483.453 492.065 503.967 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 81.9558 81.9558 192.524 509.991 515.223 515.223 141.52 test 81.9733 81.9733 192.53 510.001 515.222 515.222 141.512 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 192.438 347.998 396.756 486.735 501.987 112.541 112.541 test 192.419 348.007 396.774 486.743 501.985 112.548 112.548 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 202.099 504.21 504.21 516.027 91.4244 102.74 211.39 test 202.11 504.214 504.214 516.029 91.4344 102.741 211.396 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 504.364 511.6 513.678 151.474 209.933 343.74 392.045 test 504.375 511.602 513.677 151.476 209.924 343.752 392.057 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 474.288 493.655 143.866 203.816 336.055 407.453 476.187 test 474.294 493.652 143.865 203.804 336.069 407.462 476.195 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 495.858 154.844 222.046 320.699 395.501 482.116 501.106 test 495.856 154.848 222.031 320.697 395.529 482.122 501.103 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 146.888 208.229 300.499 421.333 489.213 504.561 165.988 test 146.896 208.218 300.494 421.358 489.216 504.559 165.979 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 209.389 350.731 376.706 475.295 489.641 181.991 201.893 test 209.387 350.742 376.722 475.301 489.636 181.981 201.891 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 355.289 367.132 478.296 484.804 140.726 183.468 322.486 test 355.303 367.151 478.299 484.8 140.716 183.47 322.498 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 437.282 476.592 492.924 97.795 97.795 243.862 496.318 test 437.287 476.602 492.922 97.8087 97.8087 243.869 496.331 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 510.545 510.545 100.295 103.94 228.161 499.972 508.994 test 510.543 510.543 100.306 103.956 228.167 499.984 508.994 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 512.59 97.1311 112.46 202.19 504.9 509.832 514.451 test 512.587 97.1467 112.469 202.194 504.91 509.835 514.449 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 133.274 133.274 257.284 490.671 490.671 504.662 137.996 test 133.276 133.276 257.294 490.676 490.676 504.663 138.002 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 144.17 283.369 481.13 484.166 496.929 134.488 140.447 test 144.165 283.377 481.138 484.171 496.93 134.489 140.447 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 259.499 485.848 493.028 503.718 112.121 128.297 245.5 test 259.506 485.857 493.033 503.719 112.122 128.295 245.505 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 490.085 505.325 509.346 180.105 191.61 355.568 376.703 test 490.098 505.329 509.345 180.104 191.606 355.581 376.719 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 478.796 482.104 145.966 178.101 292.034 448.203 493.173 test 478.795 482.102 145.965 178.093 292.034 448.222 493.175 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 498.232 148.061 205.653 344.255 391.916 481.472 498.78 test 498.233 148.04 205.629 344.276 391.925 481.485 498.78 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 154.945 224.19 339.633 379.686 476.85 498.091 136.465 test 154.936 224.179 339.635 379.708 476.861 498.087 136.455 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 176.418 341.803 415.122 489.139 500.461 153.472 214.239 test 176.404 341.82 415.132 489.145 500.46 153.477 214.232 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 356.154 375.965 471.602 492.661 140.571 140.571 308.323 test 356.157 375.984 471.608 492.656 140.571 140.571 308.33 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 477.176 477.176 486.231 119.085 137.229 262.147 483.808 test 477.182 477.182 486.232 119.072 137.231 262.153 483.82 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 499.341 507.489 161.056 211.747 326.411 396.581 482.131 test 499.347 507.488 161.043 211.732 326.415 396.605 482.14 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 496.343 168.865 199.711 332.71 398.051 480.872 489.039 test 496.341 168.856 199.703 332.716 398.071 480.877 489.037 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 133.338 166.377 293.159 462.27 487.651 500.298 136.564 test 133.337 166.375 293.165 462.282 487.656 500.297 136.568 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 136.564 354.134 461.114 466.995 466.995 138.229 178.5 test 136.568 354.139 461.117 467.0 467.0 138.202 178.468 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 357.434 398.209 489.177 500.877 134.183 141.079 371.537 test 357.458 398.215 489.188 500.88 134.198 141.076 371.542 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 439.552 464.309 469.469 134.485 169.422 310.643 444.118 test 439.557 464.312 469.473 134.462 169.407 310.653 444.131 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 491.45 500.966 147.991 187.56 336.157 420.051 474.657 test 491.458 500.968 147.975 187.561 336.165 420.06 474.668 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 489.075 161.199 165.743 369.756 398.11 474.929 475.167 test 489.075 161.2 165.746 369.764 398.121 474.931 475.167 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 163.505 189.602 347.388 398.106 476.33 484.831 129.533 test 163.494 189.604 347.397 398.119 476.336 484.829 129.527 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 155.686 350.517 417.52 494.829 502.058 128.42 152.603 test 155.668 350.526 417.536 494.833 502.059 128.422 152.591 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 313.168 446.038 498.569 503.513 145.219 195.076 327.892 test 313.171 446.057 498.57 503.514 145.197 195.062 327.906 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 417.392 481.611 496.615 125.073 146.716 363.068 413.237 test 417.402 481.623 496.616 125.042 146.682 363.091 413.242 Phonon Phonon Pseudo S(J/mol/K) S(J/mol/K) S(J/mol/K) S(J/mol/K) benchmark 495.416 501.351 Si 0.0 8.201 23.847 38.174 test 495.425 501.356 Si 0.0 8.201 23.847 38.173 S(J/mol/K) S(J/mol/K) S(J/mol/K) S(J/mol/K) S(J/mol/K) S(J/mol/K) benchmark 50.101 60.032 68.452 75.726 82.114 87.801 test 50.101 60.032 68.452 75.726 82.114 87.8 S(J/mol/K) Species Species T(K) T(K) T(K) T(K) T(K) T(K) benchmark 92.92 Si Si 0.0 100.0 200.0 300.0 400.0 500.0 test 92.92 Si Si 0.0 100.0 200.0 300.0 400.0 500.0 T(K) T(K) T(K) T(K) T(K) Total Total d d f f ir ir benchmark 600.0 700.0 800.0 900.0 1000.0 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 test 600.0 700.0 800.0 900.0 1000.0 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 ir ir ir ir ir ir ir ir ir ir p p q q q benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 -0.467 -0.467 0.0 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 -0.467 -0.467 0.0 q q q q q q q q q q benchmark -0.467 -0.4 -0.467 -0.467 -0.333 0.2 -0.467 -0.267 -0.467 -0.467 test -0.467 -0.4 -0.467 -0.467 -0.333 0.2 -0.467 -0.267 -0.467 -0.467 q q q q q q q q q q benchmark -0.267 0.333 -0.467 -0.2 -0.267 -0.467 -0.2 -0.2 -0.467 -0.2 test -0.267 0.333 -0.467 -0.2 -0.267 -0.467 -0.2 -0.2 -0.467 -0.2 q q q q q q q q q q benchmark -0.133 -0.467 -0.133 -0.4 -0.467 0.0 0.467 -0.467 0.067 0.0 test -0.133 -0.467 -0.133 -0.4 -0.467 0.0 0.467 -0.467 0.067 0.0 q q q q q q q q q q benchmark -0.4 -0.467 0.067 -0.4 -0.4 0.267 -0.4 -0.333 -0.467 -0.4 test -0.4 -0.467 0.067 -0.4 -0.4 0.267 -0.4 -0.333 -0.467 -0.4 q q q q q q q q q q benchmark -0.333 -0.4 -0.4 -0.333 -0.333 -0.4 -0.333 -0.267 -0.4 -0.333 test -0.333 -0.4 -0.4 -0.333 -0.333 -0.4 -0.333 -0.267 -0.4 -0.333 q q q q q q q q q q benchmark -0.2 -0.4 -0.333 0.4 -0.4 -0.267 0.0 -0.4 -0.2 -0.2 test -0.2 -0.4 -0.333 0.4 -0.4 -0.267 0.0 -0.4 -0.2 -0.2 q q q q q q q q q q benchmark -0.4 -0.2 -0.133 -0.4 -0.067 -0.467 -0.4 0.0 0.0 -0.4 test -0.4 -0.2 -0.133 -0.4 -0.067 -0.467 -0.4 0.0 0.0 -0.4 q q q q q q q q q q benchmark 0.067 0.467 -0.4 0.333 -0.267 -0.333 -0.133 0.2 -0.333 -0.067 test 0.067 0.467 -0.4 0.333 -0.267 -0.333 -0.133 0.2 -0.333 -0.067 q q q q q q q q q q benchmark -0.067 -0.333 -0.067 0.0 -0.333 -0.067 0.2 -0.333 0.0 0.0 test -0.067 -0.333 -0.067 0.0 -0.333 -0.067 0.2 -0.333 0.0 0.0 q q q q q q q q q q benchmark -0.333 0.133 0.133 -0.333 0.2 0.2 -0.333 0.267 0.0 -0.333 test -0.333 0.133 0.133 -0.333 0.2 0.2 -0.333 0.267 0.0 -0.333 q q q q q q q q q q benchmark 0.333 -0.333 -0.333 0.333 0.133 -0.333 0.467 0.067 -0.267 0.333 test 0.333 -0.333 -0.333 0.333 0.133 -0.333 0.467 0.067 -0.267 0.333 q q q q q q q q q q benchmark -0.267 -0.2 0.133 -0.333 -0.2 0.133 -0.133 -0.2 0.333 0.0 test -0.267 -0.2 0.133 -0.333 -0.2 0.133 -0.133 -0.2 0.333 0.0 q q q q q q q q q q benchmark -0.2 0.4 0.4 -0.133 -0.333 0.4 -0.133 0.4 0.2 -0.067 test -0.2 0.4 0.4 -0.133 -0.333 0.4 -0.133 0.4 0.2 -0.067 q q q q q q q q q q benchmark -0.467 -0.067 -0.067 -0.4 -0.333 -0.067 -0.267 -0.467 -0.067 -0.267 test -0.467 -0.067 -0.067 -0.4 -0.333 -0.067 -0.267 -0.467 -0.067 -0.267 q q q q q q q q q q benchmark -0.267 -0.067 -0.267 -0.2 -0.067 -0.133 -0.133 -0.067 -0.133 -0.067 test -0.267 -0.067 -0.267 -0.2 -0.067 -0.133 -0.133 -0.067 -0.133 -0.067 q q q q q q q q q q benchmark -0.067 -0.133 0.067 -0.067 -0.067 -0.067 -0.067 0.133 -0.067 -0.067 test -0.067 -0.133 0.067 -0.067 -0.067 -0.067 -0.067 0.133 -0.067 -0.067 q q q q q q q q q q benchmark 0.2 0.333 -0.067 0.333 0.333 0.0 -0.467 0.0 0.0 -0.467 test 0.2 0.333 -0.067 0.333 0.333 0.0 -0.467 0.0 0.0 -0.467 q q q q q q q q q q benchmark 0.133 0.0 -0.467 0.333 0.0 -0.467 0.4 0.0 -0.067 -0.067 test 0.133 0.0 -0.467 0.333 0.0 -0.467 0.4 0.0 -0.067 -0.067 q q q q q q q q q q benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.133 -0.333 -0.4 0.133 test 0.0 0.0 0.0 0.0 0.0 0.0 0.133 -0.333 -0.4 0.133 q q q q q q q q q q benchmark -0.333 -0.333 0.133 -0.267 -0.4 0.133 -0.267 0.0 0.133 -0.133 test -0.333 -0.333 0.133 -0.267 -0.4 0.133 -0.267 0.0 0.133 -0.133 q q q q q q q q q q benchmark 0.0 0.133 -0.133 0.133 0.133 -0.133 0.267 0.133 -0.067 -0.4 test 0.0 0.133 -0.133 0.133 0.133 -0.133 0.267 0.133 -0.067 -0.4 q q q q q q q q q q benchmark 0.133 -0.067 -0.2 0.133 -0.067 0.133 0.133 0.0 -0.067 0.133 test 0.133 -0.067 -0.2 0.133 -0.067 0.133 0.133 0.0 -0.067 0.133 q q q q q q q q q q benchmark 0.0 0.0 0.133 0.133 -0.267 0.133 0.133 0.0 0.133 0.267 test 0.0 0.0 0.133 0.133 -0.267 0.133 0.133 0.0 0.133 0.267 q q q q q q q q q q benchmark -0.467 0.133 0.267 -0.4 0.133 0.333 0.133 0.133 0.333 0.333 test -0.467 0.133 0.267 -0.4 0.133 0.333 0.133 0.133 0.333 0.333 q q q q q q q q q q benchmark 0.2 0.0 0.0 0.2 0.2 -0.4 0.2 0.2 0.0 0.2 test 0.2 0.0 0.0 0.2 0.2 -0.4 0.2 0.2 0.0 0.2 q q q q q q q q q q benchmark 0.267 0.2 0.267 -0.467 -0.067 0.267 -0.467 0.0 0.267 -0.333 test 0.267 0.2 0.267 -0.467 -0.067 0.267 -0.467 0.0 0.267 -0.333 q q q q q q q q q q benchmark -0.067 0.267 -0.267 0.0 0.267 -0.267 0.4 0.267 -0.267 0.467 test -0.067 0.267 -0.267 0.0 0.267 -0.267 0.4 0.267 -0.267 0.467 q q q q q q q q q q benchmark 0.267 -0.2 0.267 0.267 0.0 0.0 0.267 0.0 0.067 0.267 test 0.267 -0.2 0.267 0.267 0.0 0.0 0.267 0.0 0.067 0.267 q q q q q q q q q q benchmark 0.067 0.133 0.267 0.267 0.0 0.267 0.333 0.0 0.267 0.333 test 0.067 0.133 0.267 0.267 0.0 0.267 0.333 0.0 0.267 0.333 q q q q q q q q q q benchmark 0.067 0.267 0.333 0.2 0.267 0.467 -0.2 0.267 0.467 0.133 test 0.067 0.267 0.333 0.2 0.267 0.467 -0.2 0.267 0.467 0.133 q q q q q q q q q q benchmark 0.333 -0.467 -0.4 0.333 -0.333 -0.267 0.333 -0.2 -0.133 0.333 test 0.333 -0.467 -0.4 0.333 -0.333 -0.267 0.333 -0.2 -0.133 0.333 q q q q q q q q q q benchmark -0.067 -0.4 0.333 0.333 0.0 0.333 0.333 0.2 0.4 -0.4 test -0.067 -0.4 0.333 0.333 0.0 0.333 0.333 0.2 0.4 -0.4 q q q q q q q q q q benchmark -0.267 0.4 -0.2 -0.4 0.4 0.2 0.0 0.4 0.4 0.0 test -0.267 0.4 -0.2 -0.4 0.4 0.2 0.0 0.4 0.4 0.0 q q q q q q q q q q benchmark 0.4 0.467 -0.4 0.4 0.467 0.0 0.4 0.467 0.267 0.467 test 0.4 0.467 -0.4 0.4 0.467 0.0 0.4 0.467 0.267 0.467 q q q q q q q q q q benchmark -0.467 -0.2 0.467 -0.4 0.133 0.467 -0.4 0.2 0.467 -0.133 test -0.467 -0.2 0.467 -0.4 0.133 0.467 -0.4 0.2 0.467 -0.133 q q q q q q q q q q benchmark -0.133 0.467 0.133 0.133 0.467 0.267 -0.467 0.467 0.4 -0.467 test -0.133 0.467 0.133 0.133 0.467 0.267 -0.467 0.467 0.4 -0.467 s s benchmark 1.32 1.32 test 1.32 1.32 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-ps-pbesol.param .param) 2> test.err.141216.inp=Si2-ps-pbesol.param >&2 && mv $(basename Si2-ps-pbesol.param .param).castep test.out.141216.inp=Si2-ps-pbesol.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-ps-pbesol.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-ps-pbesol.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen. Passed. Charge Charge Energy Energy Energy Force benchmark 0.0 0.0 -337.80497985 -337.81577604 -337.82632598 -0.82967 test 0.0 0.0 -337.80501912 -337.81581531 -337.82636525 -0.82967 Force Force Force Force Force FreeEnergy benchmark -0.82967 -0.82967 0.82967 0.82967 0.82967 -337.80500103 test -0.82967 -0.82967 0.82967 0.82967 0.82967 -337.8050403 FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo benchmark -337.81579749 -337.82634828 0.0 1.0 2.0 -163.1577 Si test -337.81583676 -337.82638755 0.0 1.0 2.0 -163.1577 Si Species Species Stress Stress Stress Stress Stress Stress benchmark Si Si -1.48392 -1.6566 -1.6566 -1.48392 -1.6566 -1.48392 test Si Si -1.48392 -1.6566 -1.6566 -1.48392 -1.6566 -1.48392 Total Total d d dEtot/dlogE f f p p s s benchmark 4.0 4.0 0.0 0.0 -0.395987 0.0 0.0 2.63 2.63 1.37 1.37 test 4.0 4.0 0.0 0.0 -0.395987 0.0 0.0 2.63 2.63 1.37 1.37 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-ps-pbe.param .param) 2> test.err.141216.inp=Si2-ps-pbe.param >&2 && mv $(basename Si2-ps-pbe.param .param).castep test.out.141216.inp=Si2-ps-pbe.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-ps-pbe.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-ps-pbe.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen. Passed. Charge Charge Energy Energy Energy Force benchmark 0.0 0.0 -340.9110504 -340.92197861 -340.93266218 -0.85043 test 0.0 0.0 -340.91109023 -340.92201845 -340.93270201 -0.85043 Force Force Force Force Force FreeEnergy benchmark -0.85043 -0.85043 0.85043 0.85043 0.85043 -340.91105526 test -0.85043 -0.85043 0.85043 0.85043 0.85043 -340.9110951 FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo benchmark -340.92198353 -340.9326673 0.0 1.0 2.0 -165.0408 Si test -340.92202336 -340.93270714 0.0 1.0 2.0 -165.0408 Si Species Species Stress Stress Stress Stress Stress Stress benchmark Si Si -4.08433 -2.0902 -2.0902 -4.08433 -2.0902 -4.08433 test Si Si -4.08435 -2.09021 -2.09021 -4.08435 -2.09021 -4.08435 Total Total d d dEtot/dlogE f f p p s s benchmark 4.0 4.0 0.0 0.0 -0.4009 0.0 0.0 2.63 2.63 1.37 1.37 test 4.0 4.0 0.0 0.0 -0.4009 0.0 0.0 2.63 2.63 1.37 1.37 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-ps-pw91.param .param) 2> test.err.141216.inp=Si2-ps-pw91.param >&2 && mv $(basename Si2-ps-pw91.param .param).castep test.out.141216.inp=Si2-ps-pw91.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-ps-pw91.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-ps-pw91.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen. Passed. Charge Charge Energy Energy Energy Force benchmark 0.0 0.0 -341.93770011 -341.94879782 -341.95966345 -0.84915 test 0.0 0.0 -341.93774014 -341.94883785 -341.95970348 -0.84914 Force Force Force Force Force FreeEnergy benchmark -0.84915 -0.84915 0.84915 0.84915 0.84915 -341.93770425 test -0.84914 -0.84914 0.84914 0.84914 0.84914 -341.93774428 FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo benchmark -341.94880201 -341.95966783 0.0 1.0 2.0 -165.0408 Si test -341.94884204 -341.95970786 0.0 1.0 2.0 -165.0408 Si Species Species Stress Stress Stress Stress Stress Stress benchmark Si Si -3.88988 -2.04804 -2.04804 -3.88988 -2.04804 -3.88988 test Si Si -3.88981 -2.04804 -2.04804 -3.88981 -2.04804 -3.88981 Total Total d d dEtot/dlogE f f p p s s benchmark 4.0 4.0 0.0 0.0 -0.407425 0.0 0.0 2.63 2.63 1.37 1.37 test 4.0 4.0 0.0 0.0 -0.407425 0.0 0.0 2.63 2.63 1.37 1.37 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-ps-wc.param .param) 2> test.err.141216.inp=Si2-ps-wc.param >&2 && mv $(basename Si2-ps-wc.param .param).castep test.out.141216.inp=Si2-ps-wc.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-ps-wc.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-ps-wc.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen. Passed. Charge Charge Energy Energy Energy Force benchmark 0.0 0.0 -338.80709841 -338.8177851 -338.8282318 -0.82694 test 0.0 0.0 -338.80713791 -338.81782461 -338.8282713 -0.82694 Force Force Force Force Force FreeEnergy benchmark -0.82694 -0.82694 0.82694 0.82694 0.82694 -338.80711746 test -0.82694 -0.82694 0.82694 0.82694 0.82694 -338.80715696 FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo benchmark -338.81780441 -338.82825188 0.0 1.0 2.0 -163.6992 Si test -338.81784392 -338.82829139 0.0 1.0 2.0 -163.6992 Si Species Species Stress Stress Stress Stress Stress Stress benchmark Si Si -1.35726 -1.69484 -1.69484 -1.35726 -1.69484 -1.35726 test Si Si -1.35723 -1.69485 -1.69485 -1.35723 -1.69485 -1.35723 Total Total d d dEtot/dlogE f f p p s s benchmark 4.0 4.0 0.0 0.0 -0.39204 0.0 0.0 2.63 2.63 1.37 1.37 test 4.0 4.0 0.0 0.0 -0.39204 0.0 0.0 2.63 2.63 1.37 1.37 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-ps-rpbe.param .param) 2> test.err.141216.inp=Si2-ps-rpbe.param >&2 && mv $(basename Si2-ps-rpbe.param .param).castep test.out.141216.inp=Si2-ps-rpbe.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-ps-rpbe.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-ps-rpbe.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen. Passed. Charge Charge Energy Energy Energy Force benchmark 0.0 0.0 -341.1235809 -341.13492784 -341.14601297 -0.85973 test 0.0 0.0 -341.12362142 -341.13496837 -341.1460535 -0.85973 Force Force Force Force Force FreeEnergy benchmark -0.85973 -0.85973 0.85973 0.85973 0.85973 -341.12358282 test -0.85973 -0.85973 0.85973 0.85973 0.85973 -341.12362335 FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo benchmark -341.13492978 -341.14601499 0.0 1.0 2.0 -165.4421 Si test -341.13497031 -341.14605552 0.0 1.0 2.0 -165.4422 Si Species Species Stress Stress Stress Stress Stress Stress benchmark Si Si -6.27349 -2.41168 -2.41168 -6.27349 -2.41168 -6.27349 test Si Si -6.27349 -2.41169 -2.41169 -6.27349 -2.41169 -6.27349 Total Total d d dEtot/dlogE f f p p s s benchmark 4.0 4.0 0.0 0.0 -0.416111 0.0 0.0 2.63 2.63 1.37 1.37 test 4.0 4.0 0.0 0.0 -0.416111 0.0 0.0 2.63 2.63 1.37 1.37 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-ps-tm.param .param) 2> test.err.141216.inp=Si2-ps-tm.param >&2 && mv $(basename Si2-ps-tm.param .param).castep test.out.141216.inp=Si2-ps-tm.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-ps-tm.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-ps-tm.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen. Passed. Charge Charge Eigenvalue Eigenvalue Energy Energy benchmark 0.0 0.0 -0.3999789 -0.15318352 -216.25488604 -216.26193545 test 0.0 0.0 -0.3999789 -0.15318352 -216.25488598 -216.26193546 Energy Force Force Force Force Force Force benchmark -216.26807361 -0.8139 -0.8139 -0.8139 0.8139 0.8139 0.8139 test -216.26807361 -0.8139 -0.8139 -0.8139 0.8139 0.8139 0.8139 FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion benchmark -216.25491711 -216.26196736 -216.26810532 0.00548 1.0 2.0 test -216.25491704 -216.26196736 -216.26810533 0.00548 1.0 2.0 PS_Energy Pseudo Species Species Stress Stress Stress Stress benchmark -102.0601 Si Si Si 1.96594 -1.00881 -1.00881 1.96594 test -102.0601 Si Si Si 1.96611 -1.00875 -1.00875 1.96611 Stress Stress Total Total d d dEtot/dlogE f f p p benchmark -1.00881 1.96594 4.0 4.0 0.0 0.0 -0.574604 0.0 0.0 2.65 2.65 test -1.00875 1.96611 4.0 4.0 0.0 0.0 -0.574607 0.0 0.0 2.65 2.65 s s benchmark 1.35 1.35 test 1.35 1.35 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-ps-qc-nc.param .param) 2> test.err.141216.inp=Si2-ps-qc-nc.param >&2 && mv $(basename Si2-ps-qc-nc.param .param).castep test.out.141216.inp=Si2-ps-qc-nc.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-ps-qc-nc.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-ps-qc-nc.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen. Passed. Charge Charge Eigenvalue Eigenvalue Eigenvalue Energy benchmark 0.0 0.0 -0.50390707 -0.24687965 -0.0161581 -309.87132649 test 0.0 0.0 -0.50390707 -0.24687965 -0.0161581 -309.87127973 Energy Energy Force Force Force Force benchmark -309.87752625 -309.88436734 -0.80492 -0.80492 -0.80492 0.80492 test -309.8774795 -309.88432058 -0.80492 -0.80492 -0.80492 0.80492 Force Force FreeEnergy FreeEnergy FreeEnergy benchmark 0.80492 0.80492 -309.87134749 -309.8775472 -309.88438786 test 0.80492 0.80492 -309.87130073 -309.87750044 -309.8843411 Identity_Diff Ion Ion PS_Energy Pseudo Species Species Stress benchmark 0.00325 1.0 2.0 -149.0004 Si Si Si 1.30259 test 0.00325 1.0 2.0 -149.0003 Si Si Si 1.30259 Stress Stress Stress Stress Stress Total Total d d benchmark -1.06828 -1.06828 1.30259 -1.06828 1.30259 4.0 4.0 0.0 0.0 test -1.06828 -1.06828 1.30259 -1.06828 1.30259 4.0 4.0 0.0 0.0 dEtot/dlogE f f p p s s benchmark -0.383039 0.0 0.0 2.64 2.64 1.36 1.36 test -0.383039 0.0 0.0 2.64 2.64 1.36 1.36 Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Fm-OTF.param .param) -dryrun 2> test.err.141216.inp=Fm-OTF.param.args=-dryrun >&2 && mv $(basename Fm-OTF.param .param).castep test.out.141216.inp=Fm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Am-OTF.param .param) -dryrun 2> test.err.141216.inp=Am-OTF.param.args=-dryrun >&2 && mv $(basename Am-OTF.param .param).castep test.out.141216.inp=Am-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename B-OTF.param .param) -dryrun 2> test.err.141216.inp=B-OTF.param.args=-dryrun >&2 && mv $(basename B-OTF.param .param).castep test.out.141216.inp=B-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Cu-OTF.param .param) -dryrun 2> test.err.141216.inp=Cu-OTF.param.args=-dryrun >&2 && mv $(basename Cu-OTF.param .param).castep test.out.141216.inp=Cu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=B-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=B-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -82.5673 B test 0.0 -82.5673 B Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Sg-OTF.param .param) -dryrun 2> test.err.141216.inp=Sg-OTF.param.args=-dryrun >&2 && mv $(basename Sg-OTF.param .param).castep test.out.141216.inp=Sg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1671.1769 Cu test 0.0 -1671.1769 Cu Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Sc-OTF.param .param) -dryrun 2> test.err.141216.inp=Sc-OTF.param.args=-dryrun >&2 && mv $(basename Sc-OTF.param .param).castep test.out.141216.inp=Sc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Fm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Fm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -4653.4304 Fm test 0.0 -4653.4304 Fm Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Hf-OTF.param .param) -dryrun 2> test.err.141216.inp=Hf-OTF.param.args=-dryrun >&2 && mv $(basename Hf-OTF.param .param).castep test.out.141216.inp=Hf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Am-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Am-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2529.1745 Am test 0.0 -2529.1744 Am Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ta-OTF.param .param) -dryrun 2> test.err.141216.inp=Ta-OTF.param.args=-dryrun >&2 && mv $(basename Ta-OTF.param .param).castep test.out.141216.inp=Ta-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1267.7626 Sc test 0.0 -1267.7626 Sc Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Cd-OTF.param .param) -dryrun 2> test.err.141216.inp=Cd-OTF.param.args=-dryrun >&2 && mv $(basename Cd-OTF.param .param).castep test.out.141216.inp=Cd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -4581.4203 Sg test 0.0 -4581.4204 Sg Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Yb-OTF.param .param) -dryrun 2> test.err.141216.inp=Yb-OTF.param.args=-dryrun >&2 && mv $(basename Yb-OTF.param .param).castep test.out.141216.inp=Yb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1461.1834 Cd test 0.0 -1461.1834 Cd Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Th-OTF.param .param) -dryrun 2> test.err.141216.inp=Th-OTF.param.args=-dryrun >&2 && mv $(basename Th-OTF.param .param).castep test.out.141216.inp=Th-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Yb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Yb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -6383.1548 Yb test 0.0 -6383.1548 Yb Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Cf-OTF.param .param) -dryrun 2> test.err.141216.inp=Cf-OTF.param.args=-dryrun >&2 && mv $(basename Cf-OTF.param .param).castep test.out.141216.inp=Cf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Hf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Hf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -7865.2364 Hf test 0.0 -7865.2364 Hf Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Pr-OTF.param .param) -dryrun 2> test.err.141216.inp=Pr-OTF.param.args=-dryrun >&2 && mv $(basename Pr-OTF.param .param).castep test.out.141216.inp=Pr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ta-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ta-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -8430.1918 Ta test 0.0 -8430.1911 Ta Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename O-OTF.param .param) -dryrun 2> test.err.141216.inp=O-OTF.param.args=-dryrun >&2 && mv $(basename O-OTF.param .param).castep test.out.141216.inp=O-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=O-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=O-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -431.499 O test 0.0 -431.499 O Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Cm-OTF.param .param) -dryrun 2> test.err.141216.inp=Cm-OTF.param.args=-dryrun >&2 && mv $(basename Cm-OTF.param .param).castep test.out.141216.inp=Cm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Th-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Th-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1526.7302 Th test 0.0 -1526.7301 Th Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Te-OTF.param .param) -dryrun 2> test.err.141216.inp=Te-OTF.param.args=-dryrun >&2 && mv $(basename Te-OTF.param .param).castep test.out.141216.inp=Te-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Te-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Te-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -564.019 Te test 0.0 -564.0191 Te Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Fe-OTF.param .param) -dryrun 2> test.err.141216.inp=Fe-OTF.param.args=-dryrun >&2 && mv $(basename Fe-OTF.param .param).castep test.out.141216.inp=Fe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1439.2003 Pr test 0.0 -1439.2003 Pr Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ni-OTF.param .param) -dryrun 2> test.err.141216.inp=Ni-OTF.param.args=-dryrun >&2 && mv $(basename Ni-OTF.param .param).castep test.out.141216.inp=Ni-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -3586.3022 Cf test 0.0 -3586.3023 Cf Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename V-OTF.param .param) -dryrun 2> test.err.141216.inp=V-OTF.param.args=-dryrun >&2 && mv $(basename V-OTF.param .param).castep test.out.141216.inp=V-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2850.9553 Cm test 0.0 -2850.9554 Cm Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename U-OTF.param .param) -dryrun 2> test.err.141216.inp=U-OTF.param.args=-dryrun >&2 && mv $(basename U-OTF.param .param).castep test.out.141216.inp=U-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Fe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Fe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -848.0937 Fe test 0.0 -848.0938 Fe Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename I-OTF.param .param) -dryrun 2> test.err.141216.inp=I-OTF.param.args=-dryrun >&2 && mv $(basename I-OTF.param .param).castep test.out.141216.inp=I-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ni-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ni-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1349.3505 Ni test 0.0 -1349.3506 Ni Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Tb-OTF.param .param) -dryrun 2> test.err.141216.inp=Tb-OTF.param.args=-dryrun >&2 && mv $(basename Tb-OTF.param .param).castep test.out.141216.inp=Tb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=V-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=V-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1941.1203 V test 0.0 -1941.1203 V Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ce-OTF.param .param) -dryrun 2> test.err.141216.inp=Ce-OTF.param.args=-dryrun >&2 && mv $(basename Ce-OTF.param .param).castep test.out.141216.inp=Ce-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=I-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=I-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -786.0252 I test 0.0 -786.0248 I Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename In-OTF.param .param) -dryrun 2> test.err.141216.inp=In-OTF.param.args=-dryrun >&2 && mv $(basename In-OTF.param .param).castep test.out.141216.inp=In-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=U-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=U-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1763.6103 U test 0.0 -1763.6102 U Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Rh-OTF.param .param) -dryrun 2> test.err.141216.inp=Rh-OTF.param.args=-dryrun >&2 && mv $(basename Rh-OTF.param .param).castep test.out.141216.inp=Rh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ce-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ce-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1240.9833 Ce test 0.0 -1240.9832 Ce Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Tb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Tb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -3677.0709 Tb test 0.0 -3677.0708 Tb Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Es-OTF.param .param) -dryrun 2> test.err.141216.inp=Es-OTF.param.args=-dryrun >&2 && mv $(basename Es-OTF.param .param).castep test.out.141216.inp=Es-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Sb-OTF.param .param) -dryrun 2> test.err.141216.inp=Sb-OTF.param.args=-dryrun >&2 && mv $(basename Sb-OTF.param .param).castep test.out.141216.inp=Sb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=In-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=In-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1713.9251 In test 0.0 -1713.9251 In Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ag-OTF.param .param) -dryrun 2> test.err.141216.inp=Ag-OTF.param.args=-dryrun >&2 && mv $(basename Ag-OTF.param .param).castep test.out.141216.inp=Ag-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Rh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Rh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -3024.4927 Rh test 0.0 -3024.4927 Rh Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Nd-OTF.param .param) -dryrun 2> test.err.141216.inp=Nd-OTF.param.args=-dryrun >&2 && mv $(basename Nd-OTF.param .param).castep test.out.141216.inp=Nd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2376.1593 Sb test 0.0 -2376.1593 Sb Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename No-OTF.param .param) -dryrun 2> test.err.141216.inp=No-OTF.param.args=-dryrun >&2 && mv $(basename No-OTF.param .param).castep test.out.141216.inp=No-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ag-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ag-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -4002.7947 Ag test 0.0 -4002.7947 Ag Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Li-OTF.param .param) -dryrun 2> test.err.141216.inp=Li-OTF.param.args=-dryrun >&2 && mv $(basename Li-OTF.param .param).castep test.out.141216.inp=Li-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Li-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Li-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -197.13 Li test 0.0 -197.13 Li Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename F-OTF.param .param) -dryrun 2> test.err.141216.inp=F-OTF.param.args=-dryrun >&2 && mv $(basename F-OTF.param .param).castep test.out.141216.inp=F-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Es-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Es-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -4084.0573 Es test 0.0 -4084.0573 Es Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Hg-OTF.param .param) -dryrun 2> test.err.141216.inp=Hg-OTF.param.args=-dryrun >&2 && mv $(basename Hg-OTF.param .param).castep test.out.141216.inp=Hg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=F-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=F-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -655.97 F test 0.0 -655.97 F Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename P-OTF.param .param) -dryrun 2> test.err.141216.inp=P-OTF.param.args=-dryrun >&2 && mv $(basename P-OTF.param .param).castep test.out.141216.inp=P-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Nd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Nd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1737.7118 Nd test 0.0 -1737.7117 Nd Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Bh-OTF.param .param) -dryrun 2> test.err.141216.inp=Bh-OTF.param.args=-dryrun >&2 && mv $(basename Bh-OTF.param .param).castep test.out.141216.inp=Bh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=P-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=P-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -213.7541 P test 0.0 -213.7541 P Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename C-OTF.param .param) -dryrun 2> test.err.141216.inp=C-OTF.param.args=-dryrun >&2 && mv $(basename C-OTF.param .param).castep test.out.141216.inp=C-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=C-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=C-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -147.7086 C test 0.0 -147.7086 C Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ir-OTF.param .param) -dryrun 2> test.err.141216.inp=Ir-OTF.param.args=-dryrun >&2 && mv $(basename Ir-OTF.param .param).castep test.out.141216.inp=Ir-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=No-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=No-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -5642.2453 No test 0.0 -5642.2452 No Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ne-OTF.param .param) -dryrun 2> test.err.141216.inp=Ne-OTF.param.args=-dryrun >&2 && mv $(basename Ne-OTF.param .param).castep test.out.141216.inp=Ne-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Hg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Hg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -4281.4099 Hg test 0.0 -4281.4099 Hg Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Os-OTF.param .param) -dryrun 2> test.err.141216.inp=Os-OTF.param.args=-dryrun >&2 && mv $(basename Os-OTF.param .param).castep test.out.141216.inp=Os-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ne-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ne-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -952.7522 Ne test 0.0 -952.7522 Ne Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Lu-OTF.param .param) -dryrun 2> test.err.141216.inp=Lu-OTF.param.args=-dryrun >&2 && mv $(basename Lu-OTF.param .param).castep test.out.141216.inp=Lu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Bh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Bh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -5076.9892 Bh test 0.0 -5076.9891 Bh Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename H-OTF.param .param) -dryrun 2> test.err.141216.inp=H-OTF.param.args=-dryrun >&2 && mv $(basename H-OTF.param .param).castep test.out.141216.inp=H-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=H-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=H-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -12.008 H test 0.0 -12.008 H Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ba-OTF.param .param) -dryrun 2> test.err.141216.inp=Ba-OTF.param.args=-dryrun >&2 && mv $(basename Ba-OTF.param .param).castep test.out.141216.inp=Ba-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ir-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ir-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -12010.123 Ir test 0.0 -12010.1253 Ir Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Cs-OTF.param .param) -dryrun 2> test.err.141216.inp=Cs-OTF.param.args=-dryrun >&2 && mv $(basename Cs-OTF.param .param).castep test.out.141216.inp=Cs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ba-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ba-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1021.5098 Ba test 0.0 -1021.5098 Ba Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Os-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Os-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -11043.5261 Os test 0.0 -11043.5243 Os Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Mg-OTF.param .param) -dryrun 2> test.err.141216.inp=Mg-OTF.param.args=-dryrun >&2 && mv $(basename Mg-OTF.param .param).castep test.out.141216.inp=Mg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Bk-OTF.param .param) -dryrun 2> test.err.141216.inp=Bk-OTF.param.args=-dryrun >&2 && mv $(basename Bk-OTF.param .param).castep test.out.141216.inp=Bk-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Lu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Lu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -7105.0246 Lu test 0.0 -7105.0247 Lu Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Bi-OTF.param .param) -dryrun 2> test.err.141216.inp=Bi-OTF.param.args=-dryrun >&2 && mv $(basename Bi-OTF.param .param).castep test.out.141216.inp=Bi-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -772.5685 Cs test 0.0 -772.5684 Cs Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Np-OTF.param .param) -dryrun 2> test.err.141216.inp=Np-OTF.param.args=-dryrun >&2 && mv $(basename Np-OTF.param .param).castep test.out.141216.inp=Np-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Mg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Mg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1682.7148 Mg test 0.0 -1682.7147 Mg Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Pd-OTF.param .param) -dryrun 2> test.err.141216.inp=Pd-OTF.param.args=-dryrun >&2 && mv $(basename Pd-OTF.param .param).castep test.out.141216.inp=Pd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Bk-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Bk-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -3229.7549 Bk test 0.0 -3229.7549 Bk Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Na-OTF.param .param) -dryrun 2> test.err.141216.inp=Na-OTF.param.args=-dryrun >&2 && mv $(basename Na-OTF.param .param).castep test.out.141216.inp=Na-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Bi-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Bi-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2119.4403 Bi test 0.0 -2119.4404 Bi Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Co-OTF.param .param) -dryrun 2> test.err.141216.inp=Co-OTF.param.args=-dryrun >&2 && mv $(basename Co-OTF.param .param).castep test.out.141216.inp=Co-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -3490.4717 Pd test 0.0 -3490.4717 Pd Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Pb-OTF.param .param) -dryrun 2> test.err.141216.inp=Pb-OTF.param.args=-dryrun >&2 && mv $(basename Pb-OTF.param .param).castep test.out.141216.inp=Pb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Na-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Na-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1303.9217 Na test 0.0 -1303.9217 Na Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Be-OTF.param .param) -dryrun 2> test.err.141216.inp=Be-OTF.param.args=-dryrun >&2 && mv $(basename Be-OTF.param .param).castep test.out.141216.inp=Be-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Np-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Np-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1987.3208 Np test 0.0 -1987.3206 Np Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Tl-OTF.param .param) -dryrun 2> test.err.141216.inp=Tl-OTF.param.args=-dryrun >&2 && mv $(basename Tl-OTF.param .param).castep test.out.141216.inp=Tl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Be-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Be-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -384.0105 Be test 0.0 -384.0105 Be Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ga-OTF.param .param) -dryrun 2> test.err.141216.inp=Ga-OTF.param.args=-dryrun >&2 && mv $(basename Ga-OTF.param .param).castep test.out.141216.inp=Ga-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Co-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Co-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1085.0875 Co test 0.0 -1085.0876 Co Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Pa-OTF.param .param) -dryrun 2> test.err.141216.inp=Pa-OTF.param.args=-dryrun >&2 && mv $(basename Pa-OTF.param .param).castep test.out.141216.inp=Pa-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ga-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ga-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2145.2576 Ga test 0.0 -2145.2577 Ga Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Md-OTF.param .param) -dryrun 2> test.err.141216.inp=Md-OTF.param.args=-dryrun >&2 && mv $(basename Md-OTF.param .param).castep test.out.141216.inp=Md-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -5384.5061 Pb test 0.0 -5384.5061 Pb Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Mn-OTF.param .param) -dryrun 2> test.err.141216.inp=Mn-OTF.param.args=-dryrun >&2 && mv $(basename Mn-OTF.param .param).castep test.out.141216.inp=Mn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Tl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Tl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -4810.1759 Tl test 0.0 -4810.1759 Tl Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Re-OTF.param .param) -dryrun 2> test.err.141216.inp=Re-OTF.param.args=-dryrun >&2 && mv $(basename Re-OTF.param .param).castep test.out.141216.inp=Re-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pa-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pa-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1570.5411 Pa test 0.0 -1570.5413 Pa Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Zn-OTF.param .param) -dryrun 2> test.err.141216.inp=Zn-OTF.param.args=-dryrun >&2 && mv $(basename Zn-OTF.param .param).castep test.out.141216.inp=Zn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Mn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Mn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -648.3264 Mn test 0.0 -648.3264 Mn Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Pt-OTF.param .param) -dryrun 2> test.err.141216.inp=Pt-OTF.param.args=-dryrun >&2 && mv $(basename Pt-OTF.param .param).castep test.out.141216.inp=Pt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Md-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Md-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -5126.0298 Md test 0.0 -5126.0298 Md Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Dy-OTF.param .param) -dryrun 2> test.err.141216.inp=Dy-OTF.param.args=-dryrun >&2 && mv $(basename Dy-OTF.param .param).castep test.out.141216.inp=Dy-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Zn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Zn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2030.1096 Zn test 0.0 -2030.1095 Zn Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ru-OTF.param .param) -dryrun 2> test.err.141216.inp=Ru-OTF.param.args=-dryrun >&2 && mv $(basename Ru-OTF.param .param).castep test.out.141216.inp=Ru-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Re-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Re-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -10128.1486 Re test 0.0 -10128.1487 Re Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Kr-OTF.param .param) -dryrun 2> test.err.141216.inp=Kr-OTF.param.args=-dryrun >&2 && mv $(basename Kr-OTF.param .param).castep test.out.141216.inp=Kr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ru-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ru-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2615.0265 Ru test 0.0 -2615.0266 Ru Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-OTF.param .param) -dryrun 2> test.err.141216.inp=Si-OTF.param.args=-dryrun >&2 && mv $(basename Si-OTF.param .param).castep test.out.141216.inp=Si-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -13050.1792 Pt test 0.0 -13050.1788 Pt Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Mo-OTF.param .param) -dryrun 2> test.err.141216.inp=Mo-OTF.param.args=-dryrun >&2 && mv $(basename Mo-OTF.param .param).castep test.out.141216.inp=Mo-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Kr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Kr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -623.1457 Kr test 0.0 -623.1455 Kr Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Se-OTF.param .param) -dryrun 2> test.err.141216.inp=Se-OTF.param.args=-dryrun >&2 && mv $(basename Se-OTF.param .param).castep test.out.141216.inp=Se-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Dy-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Dy-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -4090.3275 Dy test 0.0 -4090.3276 Dy Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Mt-OTF.param .param) -dryrun 2> test.err.141216.inp=Mt-OTF.param.args=-dryrun >&2 && mv $(basename Mt-OTF.param .param).castep test.out.141216.inp=Mt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -162.9815 Si test 0.0 -162.9815 Si Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Hs-OTF.param .param) -dryrun 2> test.err.141216.inp=Hs-OTF.param.args=-dryrun >&2 && mv $(basename Hs-OTF.param .param).castep test.out.141216.inp=Hs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Se-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Se-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -3421.8524 Se test 0.0 -3421.8523 Se Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename He-OTF.param .param) -dryrun 2> test.err.141216.inp=He-OTF.param.args=-dryrun >&2 && mv $(basename He-OTF.param .param).castep test.out.141216.inp=He-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Mo-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Mo-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1925.9737 Mo test 0.0 -1925.9737 Mo Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Al-OTF.param .param) -dryrun 2> test.err.141216.inp=Al-OTF.param.args=-dryrun >&2 && mv $(basename Al-OTF.param .param).castep test.out.141216.inp=Al-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=He-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=He-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -76.8476 He test 0.0 -76.8476 He Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ho-OTF.param .param) -dryrun 2> test.err.141216.inp=Ho-OTF.param.args=-dryrun >&2 && mv $(basename Ho-OTF.param .param).castep test.out.141216.inp=Ho-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Al-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Al-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -105.1298 Al test 0.0 -105.1298 Al Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Au-OTF.param .param) -dryrun 2> test.err.141216.inp=Au-OTF.param.args=-dryrun >&2 && mv $(basename Au-OTF.param .param).castep test.out.141216.inp=Au-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Mt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Mt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -6150.8295 Mt test 0.0 -6150.8296 Mt Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ac-OTF.param .param) -dryrun 2> test.err.141216.inp=Ac-OTF.param.args=-dryrun >&2 && mv $(basename Ac-OTF.param .param).castep test.out.141216.inp=Ac-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Hs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Hs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -5599.504 Hs test 0.0 -5599.5041 Hs Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename W-OTF.param .param) -dryrun 2> test.err.141216.inp=W-OTF.param.args=-dryrun >&2 && mv $(basename W-OTF.param .param).castep test.out.141216.inp=W-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ho-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ho-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -4627.3553 Ho test 0.0 -4627.3552 Ho Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ra-OTF.param .param) -dryrun 2> test.err.141216.inp=Ra-OTF.param.args=-dryrun >&2 && mv $(basename Ra-OTF.param .param).castep test.out.141216.inp=Ra-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ac-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ac-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1188.1904 Ac test 0.0 -1188.1903 Ac Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Po-OTF.param .param) -dryrun 2> test.err.141216.inp=Po-OTF.param.args=-dryrun >&2 && mv $(basename Po-OTF.param .param).castep test.out.141216.inp=Po-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Au-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Au-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -14130.2317 Au test 0.0 -14130.2312 Au Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Pu-OTF.param .param) -dryrun 2> test.err.141216.inp=Pu-OTF.param.args=-dryrun >&2 && mv $(basename Pu-OTF.param .param).castep test.out.141216.inp=Pu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ra-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ra-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1278.0562 Ra test 0.0 -1278.0564 Ra Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename La-OTF.param .param) -dryrun 2> test.err.141216.inp=La-OTF.param.args=-dryrun >&2 && mv $(basename La-OTF.param .param).castep test.out.141216.inp=La-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=W-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=W-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -9246.9994 W test 0.0 -9246.9997 W Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Cl-OTF.param .param) -dryrun 2> test.err.141216.inp=Cl-OTF.param.args=-dryrun >&2 && mv $(basename Cl-OTF.param .param).castep test.out.141216.inp=Cl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Po-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Po-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2431.9266 Po test 0.0 -2431.9265 Po Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename At-OTF.param .param) -dryrun 2> test.err.141216.inp=At-OTF.param.args=-dryrun >&2 && mv $(basename At-OTF.param .param).castep test.out.141216.inp=At-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -420.3419 Cl test 0.0 -420.3419 Cl Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Sr-OTF.param .param) -dryrun 2> test.err.141216.inp=Sr-OTF.param.args=-dryrun >&2 && mv $(basename Sr-OTF.param .param).castep test.out.141216.inp=Sr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=La-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=La-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -969.6266 La test 0.0 -969.6264 La Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Tm-OTF.param .param) -dryrun 2> test.err.141216.inp=Tm-OTF.param.args=-dryrun >&2 && mv $(basename Tm-OTF.param .param).castep test.out.141216.inp=Tm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2246.5194 Pu test 0.0 -2246.5194 Pu Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Tc-OTF.param .param) -dryrun 2> test.err.141216.inp=Tc-OTF.param.args=-dryrun >&2 && mv $(basename Tc-OTF.param .param).castep test.out.141216.inp=Tc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=At-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=At-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2780.3945 At test 0.0 -2780.3944 At Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Rb-OTF.param .param) -dryrun 2> test.err.141216.inp=Rb-OTF.param.args=-dryrun >&2 && mv $(basename Rb-OTF.param .param).castep test.out.141216.inp=Rb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -876.0173 Sr test 0.0 -876.0173 Sr Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Rn-OTF.param .param) -dryrun 2> test.err.141216.inp=Rn-OTF.param.args=-dryrun >&2 && mv $(basename Rn-OTF.param .param).castep test.out.141216.inp=Rn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Tc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Tc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2247.824 Tc test 0.0 -2247.8242 Tc Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ti-OTF.param .param) -dryrun 2> test.err.141216.inp=Ti-OTF.param.args=-dryrun >&2 && mv $(basename Ti-OTF.param .param).castep test.out.141216.inp=Ti-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Rb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Rb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -690.5423 Rb test 0.0 -690.5424 Rb Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename As-OTF.param .param) -dryrun 2> test.err.141216.inp=As-OTF.param.args=-dryrun >&2 && mv $(basename As-OTF.param .param).castep test.out.141216.inp=As-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Tm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Tm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -5710.8791 Tm test 0.0 -5710.879 Tm Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Fr-OTF.param .param) -dryrun 2> test.err.141216.inp=Fr-OTF.param.args=-dryrun >&2 && mv $(basename Fr-OTF.param .param).castep test.out.141216.inp=Fr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ti-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ti-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1585.3801 Ti test 0.0 -1585.3801 Ti Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ca-OTF.param .param) -dryrun 2> test.err.141216.inp=Ca-OTF.param.args=-dryrun >&2 && mv $(basename Ca-OTF.param .param).castep test.out.141216.inp=Ca-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Rn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Rn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -3155.6612 Rn test 0.0 -3155.6613 Rn Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Db-OTF.param .param) -dryrun 2> test.err.141216.inp=Db-OTF.param.args=-dryrun >&2 && mv $(basename Db-OTF.param .param).castep test.out.141216.inp=Db-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=As-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=As-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2959.0399 As test 0.0 -2959.0398 As Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Nb-OTF.param .param) -dryrun 2> test.err.141216.inp=Nb-OTF.param.args=-dryrun >&2 && mv $(basename Nb-OTF.param .param).castep test.out.141216.inp=Nb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Fr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Fr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1183.4398 Fr test 0.0 -1183.44 Fr Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Gd-OTF.param .param) -dryrun 2> test.err.141216.inp=Gd-OTF.param.args=-dryrun >&2 && mv $(basename Gd-OTF.param .param).castep test.out.141216.inp=Gd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ca-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ca-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1000.9358 Ca test 0.0 -1000.9358 Ca Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Y-OTF.param .param) -dryrun 2> test.err.141216.inp=Y-OTF.param.args=-dryrun >&2 && mv $(basename Y-OTF.param .param).castep test.out.141216.inp=Y-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Nb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Nb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1647.0769 Nb test 0.0 -1647.0768 Nb Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Br-OTF.param .param) -dryrun 2> test.err.141216.inp=Br-OTF.param.args=-dryrun >&2 && mv $(basename Br-OTF.param .param).castep test.out.141216.inp=Br-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Db-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Db-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -4111.3711 Db test 0.0 -4111.3712 Db Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Sm-OTF.param .param) -dryrun 2> test.err.141216.inp=Sm-OTF.param.args=-dryrun >&2 && mv $(basename Sm-OTF.param .param).castep test.out.141216.inp=Sm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Br-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Br-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -461.7458 Br test 0.0 -461.7459 Br Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Pm-OTF.param .param) -dryrun 2> test.err.141216.inp=Pm-OTF.param.args=-dryrun >&2 && mv $(basename Pm-OTF.param .param).castep test.out.141216.inp=Pm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Gd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Gd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -3236.3526 Gd test 0.0 -3236.3524 Gd Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Eu-OTF.param .param) -dryrun 2> test.err.141216.inp=Eu-OTF.param.args=-dryrun >&2 && mv $(basename Eu-OTF.param .param).castep test.out.141216.inp=Eu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Y-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Y-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1068.4808 Y test 0.0 -1068.4808 Y Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Rf-OTF.param .param) -dryrun 2> test.err.141216.inp=Rf-OTF.param.args=-dryrun >&2 && mv $(basename Rf-OTF.param .param).castep test.out.141216.inp=Rf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2404.1212 Sm test 0.0 -2404.1215 Sm Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Xe-OTF.param .param) -dryrun 2> test.err.141216.inp=Xe-OTF.param.args=-dryrun >&2 && mv $(basename Xe-OTF.param .param).castep test.out.141216.inp=Xe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2011.5618 Pm test 0.0 -2011.5618 Pm Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ar-OTF.param .param) -dryrun 2> test.err.141216.inp=Ar-OTF.param.args=-dryrun >&2 && mv $(basename Ar-OTF.param .param).castep test.out.141216.inp=Ar-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Eu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Eu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2757.3917 Eu test 0.0 -2757.3918 Eu Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Cr-OTF.param .param) -dryrun 2> test.err.141216.inp=Cr-OTF.param.args=-dryrun >&2 && mv $(basename Cr-OTF.param .param).castep test.out.141216.inp=Cr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ar-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ar-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -598.8572 Ar test 0.0 -598.8572 Ar Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Lr-OTF.param .param) -dryrun 2> test.err.141216.inp=Lr-OTF.param.args=-dryrun >&2 && mv $(basename Lr-OTF.param .param).castep test.out.141216.inp=Lr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Xe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Xe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -695.7809 Xe test 0.0 -695.7808 Xe Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Zr-OTF.param .param) -dryrun 2> test.err.141216.inp=Zr-OTF.param.args=-dryrun >&2 && mv $(basename Zr-OTF.param .param).castep test.out.141216.inp=Zr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Rf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Rf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -6911.6385 Rf test 0.0 -6911.6384 Rf Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Er-OTF.param .param) -dryrun 2> test.err.141216.inp=Er-OTF.param.args=-dryrun >&2 && mv $(basename Er-OTF.param .param).castep test.out.141216.inp=Er-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2355.3631 Cr test 0.0 -2355.3631 Cr Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename S-OTF.param .param) -dryrun 2> test.err.141216.inp=S-OTF.param.args=-dryrun >&2 && mv $(basename S-OTF.param .param).castep test.out.141216.inp=S-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Zr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Zr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1286.6816 Zr test 0.0 -1286.6816 Zr Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename K-OTF.param .param) -dryrun 2> test.err.141216.inp=K-OTF.param.args=-dryrun >&2 && mv $(basename K-OTF.param .param).castep test.out.141216.inp=K-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=S-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=S-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -299.177 S test 0.0 -299.177 S Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Sn-OTF.param .param) -dryrun 2> test.err.141216.inp=Sn-OTF.param.args=-dryrun >&2 && mv $(basename Sn-OTF.param .param).castep test.out.141216.inp=Sn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Er-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Er-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -5081.3755 Er test 0.0 -5081.3756 Er Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename N-OTF.param .param) -dryrun 2> test.err.141216.inp=N-OTF.param.args=-dryrun >&2 && mv $(basename N-OTF.param .param).castep test.out.141216.inp=N-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=K-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=K-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -789.4729 K test 0.0 -789.4729 K Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ge-OTF.param .param) -dryrun 2> test.err.141216.inp=Ge-OTF.param.args=-dryrun >&2 && mv $(basename Ge-OTF.param .param).castep test.out.141216.inp=Ge-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Lr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Lr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -6264.4993 Lr test 0.0 -6264.4993 Lr Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename K-OTF.param .param) -dryrun 2> test.err.141216.inp=K-OTF.param.args=-dryrun >&2 && mv $(basename K-OTF.param .param).castep test.out.141216.inp=K-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -267.3915 N test 0.0 -267.3915 N Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Cr-OTF.param .param) -dryrun 2> test.err.141216.inp=Cr-OTF.param.args=-dryrun >&2 && mv $(basename Cr-OTF.param .param).castep test.out.141216.inp=Cr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2039.9405 Sn test 0.0 -2039.9405 Sn Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename He-OTF.param .param) -dryrun 2> test.err.141216.inp=He-OTF.param.args=-dryrun >&2 && mv $(basename He-OTF.param .param).castep test.out.141216.inp=He-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=He-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=He-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -78.4019 He test 0.0 -78.4019 He Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Po-OTF.param .param) -dryrun 2> test.err.141216.inp=Po-OTF.param.args=-dryrun >&2 && mv $(basename Po-OTF.param .param).castep test.out.141216.inp=Po-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=K-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=K-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -789.947 K test 0.0 -789.947 K Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Nb-OTF.param .param) -dryrun 2> test.err.141216.inp=Nb-OTF.param.args=-dryrun >&2 && mv $(basename Nb-OTF.param .param).castep test.out.141216.inp=Nb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ge-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ge-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2534.0786 Ge test 0.0 -2534.0787 Ge Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ag-OTF.param .param) -dryrun 2> test.err.141216.inp=Ag-OTF.param.args=-dryrun >&2 && mv $(basename Ag-OTF.param .param).castep test.out.141216.inp=Ag-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2356.5769 Cr test 0.0 -2356.5769 Cr Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Sg-OTF.param .param) -dryrun 2> test.err.141216.inp=Sg-OTF.param.args=-dryrun >&2 && mv $(basename Sg-OTF.param .param).castep test.out.141216.inp=Sg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Nb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Nb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1646.2253 Nb test 0.0 -1646.2253 Nb Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Pt-OTF.param .param) -dryrun 2> test.err.141216.inp=Pt-OTF.param.args=-dryrun >&2 && mv $(basename Pt-OTF.param .param).castep test.out.141216.inp=Pt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Po-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Po-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2433.1168 Po test 0.0 -2433.1168 Po Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Eu-OTF.param .param) -dryrun 2> test.err.141216.inp=Eu-OTF.param.args=-dryrun >&2 && mv $(basename Eu-OTF.param .param).castep test.out.141216.inp=Eu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ag-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ag-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -4002.7798 Ag test 0.0 -4002.7798 Ag Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Rh-OTF.param .param) -dryrun 2> test.err.141216.inp=Rh-OTF.param.args=-dryrun >&2 && mv $(basename Rh-OTF.param .param).castep test.out.141216.inp=Rh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -4582.8309 Sg test 0.0 -4582.8309 Sg Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Cf-OTF.param .param) -dryrun 2> test.err.141216.inp=Cf-OTF.param.args=-dryrun >&2 && mv $(basename Cf-OTF.param .param).castep test.out.141216.inp=Cf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Rh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Rh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -3023.4113 Rh test 0.0 -3023.4113 Rh Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Fm-OTF.param .param) -dryrun 2> test.err.141216.inp=Fm-OTF.param.args=-dryrun >&2 && mv $(basename Fm-OTF.param .param).castep test.out.141216.inp=Fm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Eu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Eu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2755.0956 Eu test 0.0 -2755.0957 Eu Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Pb-OTF.param .param) -dryrun 2> test.err.141216.inp=Pb-OTF.param.args=-dryrun >&2 && mv $(basename Pb-OTF.param .param).castep test.out.141216.inp=Pb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -13040.8589 Pt test 0.0 -13040.8585 Pt Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ar-OTF.param .param) -dryrun 2> test.err.141216.inp=Ar-OTF.param.args=-dryrun >&2 && mv $(basename Ar-OTF.param .param).castep test.out.141216.inp=Ar-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ar-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ar-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -599.1025 Ar test 0.0 -599.1025 Ar Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Y-OTF.param .param) -dryrun 2> test.err.141216.inp=Y-OTF.param.args=-dryrun >&2 && mv $(basename Y-OTF.param .param).castep test.out.141216.inp=Y-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -3585.3585 Cf test 0.0 -3585.3587 Cf Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ne-OTF.param .param) -dryrun 2> test.err.141216.inp=Ne-OTF.param.args=-dryrun >&2 && mv $(basename Ne-OTF.param .param).castep test.out.141216.inp=Ne-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ne-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ne-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -954.7532 Ne test 0.0 -954.7532 Ne Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Pr-OTF.param .param) -dryrun 2> test.err.141216.inp=Pr-OTF.param.args=-dryrun >&2 && mv $(basename Pr-OTF.param .param).castep test.out.141216.inp=Pr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Fm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Fm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -4653.4603 Fm test 0.0 -4653.4602 Fm Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Li-OTF.param .param) -dryrun 2> test.err.141216.inp=Li-OTF.param.args=-dryrun >&2 && mv $(basename Li-OTF.param .param).castep test.out.141216.inp=Li-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Li-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Li-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -200.0507 Li test 0.0 -200.0507 Li Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Nd-OTF.param .param) -dryrun 2> test.err.141216.inp=Nd-OTF.param.args=-dryrun >&2 && mv $(basename Nd-OTF.param .param).castep test.out.141216.inp=Nd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -5381.507 Pb test 0.0 -5381.507 Pb Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Bk-OTF.param .param) -dryrun 2> test.err.141216.inp=Bk-OTF.param.args=-dryrun >&2 && mv $(basename Bk-OTF.param .param).castep test.out.141216.inp=Bk-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Y-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Y-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1067.2886 Y test 0.0 -1067.2886 Y Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename V-OTF.param .param) -dryrun 2> test.err.141216.inp=V-OTF.param.args=-dryrun >&2 && mv $(basename V-OTF.param .param).castep test.out.141216.inp=V-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1437.2912 Pr test 0.0 -1437.2912 Pr Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename B-OTF.param .param) -dryrun 2> test.err.141216.inp=B-OTF.param.args=-dryrun >&2 && mv $(basename B-OTF.param .param).castep test.out.141216.inp=B-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=V-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=V-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1942.206 V test 0.0 -1942.206 V Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename W-OTF.param .param) -dryrun 2> test.err.141216.inp=W-OTF.param.args=-dryrun >&2 && mv $(basename W-OTF.param .param).castep test.out.141216.inp=W-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Nd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Nd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1735.9553 Nd test 0.0 -1735.9552 Nd Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Hf-OTF.param .param) -dryrun 2> test.err.141216.inp=Hf-OTF.param.args=-dryrun >&2 && mv $(basename Hf-OTF.param .param).castep test.out.141216.inp=Hf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=B-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=B-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -83.8871 B test 0.0 -83.8871 B Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Cd-OTF.param .param) -dryrun 2> test.err.141216.inp=Cd-OTF.param.args=-dryrun >&2 && mv $(basename Cd-OTF.param .param).castep test.out.141216.inp=Cd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Bk-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Bk-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -3229.4545 Bk test 0.0 -3229.4545 Bk Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Mo-OTF.param .param) -dryrun 2> test.err.141216.inp=Mo-OTF.param.args=-dryrun >&2 && mv $(basename Mo-OTF.param .param).castep test.out.141216.inp=Mo-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1465.1999 Cd test 0.0 -1465.1999 Cd Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Mg-OTF.param .param) -dryrun 2> test.err.141216.inp=Mg-OTF.param.args=-dryrun >&2 && mv $(basename Mg-OTF.param .param).castep test.out.141216.inp=Mg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Mo-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Mo-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1924.9594 Mo test 0.0 -1924.9594 Mo Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Bi-OTF.param .param) -dryrun 2> test.err.141216.inp=Bi-OTF.param.args=-dryrun >&2 && mv $(basename Bi-OTF.param .param).castep test.out.141216.inp=Bi-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=W-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=W-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -9238.036 W test 0.0 -9238.0362 W Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Sm-OTF.param .param) -dryrun 2> test.err.141216.inp=Sm-OTF.param.args=-dryrun >&2 && mv $(basename Sm-OTF.param .param).castep test.out.141216.inp=Sm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Mg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Mg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1684.6868 Mg test 0.0 -1684.6868 Mg Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ta-OTF.param .param) -dryrun 2> test.err.141216.inp=Ta-OTF.param.args=-dryrun >&2 && mv $(basename Ta-OTF.param .param).castep test.out.141216.inp=Ta-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Hf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Hf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -7857.1322 Hf test 0.0 -7857.1322 Hf Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Au-OTF.param .param) -dryrun 2> test.err.141216.inp=Au-OTF.param.args=-dryrun >&2 && mv $(basename Au-OTF.param .param).castep test.out.141216.inp=Au-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Bi-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Bi-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2121.3285 Bi test 0.0 -2121.3286 Bi Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Hg-OTF.param .param) -dryrun 2> test.err.141216.inp=Hg-OTF.param.args=-dryrun >&2 && mv $(basename Hg-OTF.param .param).castep test.out.141216.inp=Hg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2402.2601 Sm test 0.0 -2402.2603 Sm Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Md-OTF.param .param) -dryrun 2> test.err.141216.inp=Md-OTF.param.args=-dryrun >&2 && mv $(basename Md-OTF.param .param).castep test.out.141216.inp=Md-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ta-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ta-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -8421.4487 Ta test 0.0 -8421.4481 Ta Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ca-OTF.param .param) -dryrun 2> test.err.141216.inp=Ca-OTF.param.args=-dryrun >&2 && mv $(basename Ca-OTF.param .param).castep test.out.141216.inp=Ca-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Au-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Au-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -14121.4431 Au test 0.0 -14121.4427 Au Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Cl-OTF.param .param) -dryrun 2> test.err.141216.inp=Cl-OTF.param.args=-dryrun >&2 && mv $(basename Cl-OTF.param .param).castep test.out.141216.inp=Cl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Hg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Hg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -4278.1101 Hg test 0.0 -4278.1101 Hg Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Np-OTF.param .param) -dryrun 2> test.err.141216.inp=Np-OTF.param.args=-dryrun >&2 && mv $(basename Np-OTF.param .param).castep test.out.141216.inp=Np-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ca-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ca-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1001.6457 Ca test 0.0 -1001.6457 Ca Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Db-OTF.param .param) -dryrun 2> test.err.141216.inp=Db-OTF.param.args=-dryrun >&2 && mv $(basename Db-OTF.param .param).castep test.out.141216.inp=Db-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -420.2279 Cl test 0.0 -420.2279 Cl Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Cm-OTF.param .param) -dryrun 2> test.err.141216.inp=Cm-OTF.param.args=-dryrun >&2 && mv $(basename Cm-OTF.param .param).castep test.out.141216.inp=Cm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Md-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Md-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -5124.9245 Md test 0.0 -5124.9245 Md Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Pm-OTF.param .param) -dryrun 2> test.err.141216.inp=Pm-OTF.param.args=-dryrun >&2 && mv $(basename Pm-OTF.param .param).castep test.out.141216.inp=Pm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Np-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Np-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1987.9523 Np test 0.0 -1987.9522 Np Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Gd-OTF.param .param) -dryrun 2> test.err.141216.inp=Gd-OTF.param.args=-dryrun >&2 && mv $(basename Gd-OTF.param .param).castep test.out.141216.inp=Gd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Db-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Db-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -4112.7937 Db test 0.0 -4112.7938 Db Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Xe-OTF.param .param) -dryrun 2> test.err.141216.inp=Xe-OTF.param.args=-dryrun >&2 && mv $(basename Xe-OTF.param .param).castep test.out.141216.inp=Xe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2850.5295 Cm test 0.0 -2850.5295 Cm Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename La-OTF.param .param) -dryrun 2> test.err.141216.inp=La-OTF.param.args=-dryrun >&2 && mv $(basename La-OTF.param .param).castep test.out.141216.inp=La-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2009.3974 Pm test 0.0 -2009.3974 Pm Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-OTF.param .param) -dryrun 2> test.err.141216.inp=Si-OTF.param.args=-dryrun >&2 && mv $(basename Si-OTF.param .param).castep test.out.141216.inp=Si-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Xe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Xe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -696.845 Xe test 0.0 -696.8449 Xe Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Am-OTF.param .param) -dryrun 2> test.err.141216.inp=Am-OTF.param.args=-dryrun >&2 && mv $(basename Am-OTF.param .param).castep test.out.141216.inp=Am-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -164.9816 Si test 0.0 -164.9816 Si Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Pu-OTF.param .param) -dryrun 2> test.err.141216.inp=Pu-OTF.param.args=-dryrun >&2 && mv $(basename Pu-OTF.param .param).castep test.out.141216.inp=Pu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Gd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Gd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -3234.4313 Gd test 0.0 -3234.4312 Gd Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Lu-OTF.param .param) -dryrun 2> test.err.141216.inp=Lu-OTF.param.args=-dryrun >&2 && mv $(basename Lu-OTF.param .param).castep test.out.141216.inp=Lu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=La-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=La-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -967.7991 La test 0.0 -967.7989 La Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Zn-OTF.param .param) -dryrun 2> test.err.141216.inp=Zn-OTF.param.args=-dryrun >&2 && mv $(basename Zn-OTF.param .param).castep test.out.141216.inp=Zn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Zn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Zn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2035.4818 Zn test 0.0 -2035.4817 Zn Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename S-OTF.param .param) -dryrun 2> test.err.141216.inp=S-OTF.param.args=-dryrun >&2 && mv $(basename S-OTF.param .param).castep test.out.141216.inp=S-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Am-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Am-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2529.1873 Am test 0.0 -2529.1872 Am Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Fr-OTF.param .param) -dryrun 2> test.err.141216.inp=Fr-OTF.param.args=-dryrun >&2 && mv $(basename Fr-OTF.param .param).castep test.out.141216.inp=Fr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2246.973 Pu test 0.0 -2246.973 Pu Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Rb-OTF.param .param) -dryrun 2> test.err.141216.inp=Rb-OTF.param.args=-dryrun >&2 && mv $(basename Rb-OTF.param .param).castep test.out.141216.inp=Rb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=S-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=S-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -299.1517 S test 0.0 -299.1517 S Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Mt-OTF.param .param) -dryrun 2> test.err.141216.inp=Mt-OTF.param.args=-dryrun >&2 && mv $(basename Mt-OTF.param .param).castep test.out.141216.inp=Mt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Lu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Lu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -7097.5621 Lu test 0.0 -7097.5621 Lu Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Th-OTF.param .param) -dryrun 2> test.err.141216.inp=Th-OTF.param.args=-dryrun >&2 && mv $(basename Th-OTF.param .param).castep test.out.141216.inp=Th-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Rb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Rb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -689.4583 Rb test 0.0 -689.4584 Rb Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Tl-OTF.param .param) -dryrun 2> test.err.141216.inp=Tl-OTF.param.args=-dryrun >&2 && mv $(basename Tl-OTF.param .param).castep test.out.141216.inp=Tl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Fr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Fr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1194.0519 Fr test 0.0 -1194.0521 Fr Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Lr-OTF.param .param) -dryrun 2> test.err.141216.inp=Lr-OTF.param.args=-dryrun >&2 && mv $(basename Lr-OTF.param .param).castep test.out.141216.inp=Lr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Th-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Th-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1531.6992 Th test 0.0 -1531.6992 Th Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Zr-OTF.param .param) -dryrun 2> test.err.141216.inp=Zr-OTF.param.args=-dryrun >&2 && mv $(basename Zr-OTF.param .param).castep test.out.141216.inp=Zr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Mt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Mt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -6151.9613 Mt test 0.0 -6151.9614 Mt Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Br-OTF.param .param) -dryrun 2> test.err.141216.inp=Br-OTF.param.args=-dryrun >&2 && mv $(basename Br-OTF.param .param).castep test.out.141216.inp=Br-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Tl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Tl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -4806.9746 Tl test 0.0 -4806.9746 Tl Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Na-OTF.param .param) -dryrun 2> test.err.141216.inp=Na-OTF.param.args=-dryrun >&2 && mv $(basename Na-OTF.param .param).castep test.out.141216.inp=Na-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Br-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Br-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -461.3366 Br test 0.0 -461.3366 Br Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Cu-OTF.param .param) -dryrun 2> test.err.141216.inp=Cu-OTF.param.args=-dryrun >&2 && mv $(basename Cu-OTF.param .param).castep test.out.141216.inp=Cu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Na-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Na-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1306.7187 Na test 0.0 -1306.7187 Na Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Se-OTF.param .param) -dryrun 2> test.err.141216.inp=Se-OTF.param.args=-dryrun >&2 && mv $(basename Se-OTF.param .param).castep test.out.141216.inp=Se-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Lr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Lr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -6260.9072 Lr test 0.0 -6260.9072 Lr Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename U-OTF.param .param) -dryrun 2> test.err.141216.inp=U-OTF.param.args=-dryrun >&2 && mv $(basename U-OTF.param .param).castep test.out.141216.inp=U-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Zr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Zr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1285.1516 Zr test 0.0 -1285.1516 Zr Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Sr-OTF.param .param) -dryrun 2> test.err.141216.inp=Sr-OTF.param.args=-dryrun >&2 && mv $(basename Sr-OTF.param .param).castep test.out.141216.inp=Sr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1676.7162 Cu test 0.0 -1676.7162 Cu Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Hs-OTF.param .param) -dryrun 2> test.err.141216.inp=Hs-OTF.param.args=-dryrun >&2 && mv $(basename Hs-OTF.param .param).castep test.out.141216.inp=Hs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Se-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Se-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -3419.6853 Se test 0.0 -3419.6853 Se Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename In-OTF.param .param) -dryrun 2> test.err.141216.inp=In-OTF.param.args=-dryrun >&2 && mv $(basename In-OTF.param .param).castep test.out.141216.inp=In-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -874.8875 Sr test 0.0 -874.8875 Sr Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Rn-OTF.param .param) -dryrun 2> test.err.141216.inp=Rn-OTF.param.args=-dryrun >&2 && mv $(basename Rn-OTF.param .param).castep test.out.141216.inp=Rn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=U-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=U-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1764.6663 U test 0.0 -1764.6663 U Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename No-OTF.param .param) -dryrun 2> test.err.141216.inp=No-OTF.param.args=-dryrun >&2 && mv $(basename No-OTF.param .param).castep test.out.141216.inp=No-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=In-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=In-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1716.9503 In test 0.0 -1716.9503 In Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Fe-OTF.param .param) -dryrun 2> test.err.141216.inp=Fe-OTF.param.args=-dryrun >&2 && mv $(basename Fe-OTF.param .param).castep test.out.141216.inp=Fe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Hs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Hs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -5600.7312 Hs test 0.0 -5600.7313 Hs Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Pd-OTF.param .param) -dryrun 2> test.err.141216.inp=Pd-OTF.param.args=-dryrun >&2 && mv $(basename Pd-OTF.param .param).castep test.out.141216.inp=Pd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Rn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Rn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -3155.6303 Rn test 0.0 -3155.6303 Rn Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ra-OTF.param .param) -dryrun 2> test.err.141216.inp=Ra-OTF.param.args=-dryrun >&2 && mv $(basename Ra-OTF.param .param).castep test.out.141216.inp=Ra-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Fe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Fe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -853.547 Fe test 0.0 -853.547 Fe Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ac-OTF.param .param) -dryrun 2> test.err.141216.inp=Ac-OTF.param.args=-dryrun >&2 && mv $(basename Ac-OTF.param .param).castep test.out.141216.inp=Ac-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -3489.933 Pd test 0.0 -3489.933 Pd Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Sc-OTF.param .param) -dryrun 2> test.err.141216.inp=Sc-OTF.param.args=-dryrun >&2 && mv $(basename Sc-OTF.param .param).castep test.out.141216.inp=Sc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ra-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ra-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1286.4366 Ra test 0.0 -1286.4368 Ra Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Sn-OTF.param .param) -dryrun 2> test.err.141216.inp=Sn-OTF.param.args=-dryrun >&2 && mv $(basename Sn-OTF.param .param).castep test.out.141216.inp=Sn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=No-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=No-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -5638.9476 No test 0.0 -5638.9476 No Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Be-OTF.param .param) -dryrun 2> test.err.141216.inp=Be-OTF.param.args=-dryrun >&2 && mv $(basename Be-OTF.param .param).castep test.out.141216.inp=Be-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ac-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ac-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1190.0281 Ac test 0.0 -1190.0281 Ac Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Al-OTF.param .param) -dryrun 2> test.err.141216.inp=Al-OTF.param.args=-dryrun >&2 && mv $(basename Al-OTF.param .param).castep test.out.141216.inp=Al-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Be-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Be-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -388.2395 Be test 0.0 -388.2395 Be Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Sb-OTF.param .param) -dryrun 2> test.err.141216.inp=Sb-OTF.param.args=-dryrun >&2 && mv $(basename Sb-OTF.param .param).castep test.out.141216.inp=Sb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1268.6349 Sc test 0.0 -1268.6349 Sc Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Er-OTF.param .param) -dryrun 2> test.err.141216.inp=Er-OTF.param.args=-dryrun >&2 && mv $(basename Er-OTF.param .param).castep test.out.141216.inp=Er-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Al-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Al-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -106.6535 Al test 0.0 -106.6535 Al Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ge-OTF.param .param) -dryrun 2> test.err.141216.inp=Ge-OTF.param.args=-dryrun >&2 && mv $(basename Ge-OTF.param .param).castep test.out.141216.inp=Ge-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2042.8807 Sn test 0.0 -2042.8807 Sn Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Tb-OTF.param .param) -dryrun 2> test.err.141216.inp=Tb-OTF.param.args=-dryrun >&2 && mv $(basename Tb-OTF.param .param).castep test.out.141216.inp=Tb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2378.388 Sb test 0.0 -2378.388 Sb Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Re-OTF.param .param) -dryrun 2> test.err.141216.inp=Re-OTF.param.args=-dryrun >&2 && mv $(basename Re-OTF.param .param).castep test.out.141216.inp=Re-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ge-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ge-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2533.096 Ge test 0.0 -2533.0961 Ge Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename At-OTF.param .param) -dryrun 2> test.err.141216.inp=At-OTF.param.args=-dryrun >&2 && mv $(basename At-OTF.param .param).castep test.out.141216.inp=At-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Er-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Er-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -5075.9338 Er test 0.0 -5075.9338 Er Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Tc-OTF.param .param) -dryrun 2> test.err.141216.inp=Tc-OTF.param.args=-dryrun >&2 && mv $(basename Tc-OTF.param .param).castep test.out.141216.inp=Tc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Tb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Tb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -3674.7015 Tb test 0.0 -3674.7013 Tb Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename H-OTF.param .param) -dryrun 2> test.err.141216.inp=H-OTF.param.args=-dryrun >&2 && mv $(basename H-OTF.param .param).castep test.out.141216.inp=H-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=H-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=H-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -12.3526 H test 0.0 -12.3526 H Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Os-OTF.param .param) -dryrun 2> test.err.141216.inp=Os-OTF.param.args=-dryrun >&2 && mv $(basename Os-OTF.param .param).castep test.out.141216.inp=Os-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=At-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=At-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2781.0055 At test 0.0 -2781.0053 At Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Cs-OTF.param .param) -dryrun 2> test.err.141216.inp=Cs-OTF.param.args=-dryrun >&2 && mv $(basename Cs-OTF.param .param).castep test.out.141216.inp=Cs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Tc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Tc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2246.9036 Tc test 0.0 -2246.9038 Tc Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Dy-OTF.param .param) -dryrun 2> test.err.141216.inp=Dy-OTF.param.args=-dryrun >&2 && mv $(basename Dy-OTF.param .param).castep test.out.141216.inp=Dy-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Re-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Re-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -10118.9272 Re test 0.0 -10118.9273 Re Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Rf-OTF.param .param) -dryrun 2> test.err.141216.inp=Rf-OTF.param.args=-dryrun >&2 && mv $(basename Rf-OTF.param .param).castep test.out.141216.inp=Rf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -772.2528 Cs test 0.0 -772.2526 Cs Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Pa-OTF.param .param) -dryrun 2> test.err.141216.inp=Pa-OTF.param.args=-dryrun >&2 && mv $(basename Pa-OTF.param .param).castep test.out.141216.inp=Pa-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Os-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Os-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -11034.2322 Os test 0.0 -11034.2304 Os Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename F-OTF.param .param) -dryrun 2> test.err.141216.inp=F-OTF.param.args=-dryrun >&2 && mv $(basename F-OTF.param .param).castep test.out.141216.inp=F-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Dy-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Dy-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -4086.9065 Dy test 0.0 -4086.9065 Dy Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Mn-OTF.param .param) -dryrun 2> test.err.141216.inp=Mn-OTF.param.args=-dryrun >&2 && mv $(basename Mn-OTF.param .param).castep test.out.141216.inp=Mn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=F-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=F-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -657.3422 F test 0.0 -657.3422 F Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename N-OTF.param .param) -dryrun 2> test.err.141216.inp=N-OTF.param.args=-dryrun >&2 && mv $(basename N-OTF.param .param).castep test.out.141216.inp=N-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Rf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Rf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -6907.4003 Rf test 0.0 -6907.4002 Rf Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ho-OTF.param .param) -dryrun 2> test.err.141216.inp=Ho-OTF.param.args=-dryrun >&2 && mv $(basename Ho-OTF.param .param).castep test.out.141216.inp=Ho-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -268.0942 N test 0.0 -268.0942 N Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ba-OTF.param .param) -dryrun 2> test.err.141216.inp=Ba-OTF.param.args=-dryrun >&2 && mv $(basename Ba-OTF.param .param).castep test.out.141216.inp=Ba-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pa-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pa-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1572.144 Pa test 0.0 -1572.1442 Pa Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Te-OTF.param .param) -dryrun 2> test.err.141216.inp=Te-OTF.param.args=-dryrun >&2 && mv $(basename Te-OTF.param .param).castep test.out.141216.inp=Te-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Mn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Mn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -653.0483 Mn test 0.0 -653.0483 Mn Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename As-OTF.param .param) -dryrun 2> test.err.141216.inp=As-OTF.param.args=-dryrun >&2 && mv $(basename As-OTF.param .param).castep test.out.141216.inp=As-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ba-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ba-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1022.8514 Ba test 0.0 -1022.8514 Ba Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ti-OTF.param .param) -dryrun 2> test.err.141216.inp=Ti-OTF.param.args=-dryrun >&2 && mv $(basename Ti-OTF.param .param).castep test.out.141216.inp=Ti-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Te-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Te-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -568.7691 Te test 0.0 -568.7691 Te Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Yb-OTF.param .param) -dryrun 2> test.err.141216.inp=Yb-OTF.param.args=-dryrun >&2 && mv $(basename Yb-OTF.param .param).castep test.out.141216.inp=Yb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=As-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=As-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2957.3384 As test 0.0 -2957.3384 As Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ru-OTF.param .param) -dryrun 2> test.err.141216.inp=Ru-OTF.param.args=-dryrun >&2 && mv $(basename Ru-OTF.param .param).castep test.out.141216.inp=Ru-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ho-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ho-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -4623.4354 Ho test 0.0 -4623.4353 Ho Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Tm-OTF.param .param) -dryrun 2> test.err.141216.inp=Tm-OTF.param.args=-dryrun >&2 && mv $(basename Tm-OTF.param .param).castep test.out.141216.inp=Tm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ti-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ti-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1586.3129 Ti test 0.0 -1586.3129 Ti Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ni-OTF.param .param) -dryrun 2> test.err.141216.inp=Ni-OTF.param.args=-dryrun >&2 && mv $(basename Ni-OTF.param .param).castep test.out.141216.inp=Ni-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ru-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ru-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2614.3742 Ru test 0.0 -2614.3743 Ru Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ce-OTF.param .param) -dryrun 2> test.err.141216.inp=Ce-OTF.param.args=-dryrun >&2 && mv $(basename Ce-OTF.param .param).castep test.out.141216.inp=Ce-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Yb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Yb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -6376.4381 Yb test 0.0 -6376.438 Yb Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ir-OTF.param .param) -dryrun 2> test.err.141216.inp=Ir-OTF.param.args=-dryrun >&2 && mv $(basename Ir-OTF.param .param).castep test.out.141216.inp=Ir-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ni-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ni-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1355.1402 Ni test 0.0 -1355.1403 Ni Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename O-OTF.param .param) -dryrun 2> test.err.141216.inp=O-OTF.param.args=-dryrun >&2 && mv $(basename O-OTF.param .param).castep test.out.141216.inp=O-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Tm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Tm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -5704.6896 Tm test 0.0 -5704.6895 Tm Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename P-OTF.param .param) -dryrun 2> test.err.141216.inp=P-OTF.param.args=-dryrun >&2 && mv $(basename P-OTF.param .param).castep test.out.141216.inp=P-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=O-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=O-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -432.4421 O test 0.0 -432.4421 O Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename I-OTF.param .param) -dryrun 2> test.err.141216.inp=I-OTF.param.args=-dryrun >&2 && mv $(basename I-OTF.param .param).castep test.out.141216.inp=I-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=P-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=P-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -214.1313 P test 0.0 -214.1312 P Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Co-OTF.param .param) -dryrun 2> test.err.141216.inp=Co-OTF.param.args=-dryrun >&2 && mv $(basename Co-OTF.param .param).castep test.out.141216.inp=Co-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ce-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ce-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1239.4767 Ce test 0.0 -1239.4766 Ce Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Bh-OTF.param .param) -dryrun 2> test.err.141216.inp=Bh-OTF.param.args=-dryrun >&2 && mv $(basename Bh-OTF.param .param).castep test.out.141216.inp=Bh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=I-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=I-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -793.9605 I test 0.0 -793.96 I Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Es-OTF.param .param) -dryrun 2> test.err.141216.inp=Es-OTF.param.args=-dryrun >&2 && mv $(basename Es-OTF.param .param).castep test.out.141216.inp=Es-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ir-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ir-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -12000.9135 Ir test 0.0 -12000.9157 Ir Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Kr-OTF.param .param) -dryrun 2> test.err.141216.inp=Kr-OTF.param.args=-dryrun >&2 && mv $(basename Kr-OTF.param .param).castep test.out.141216.inp=Kr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Co-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Co-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1091.049 Co test 0.0 -1091.0491 Co Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ga-OTF.param .param) -dryrun 2> test.err.141216.inp=Ga-OTF.param.args=-dryrun >&2 && mv $(basename Ga-OTF.param .param).castep test.out.141216.inp=Ga-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Kr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Kr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -622.7301 Kr test 0.0 -622.73 Kr Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename C-OTF.param .param) -dryrun 2> test.err.141216.inp=C-OTF.param.args=-dryrun >&2 && mv $(basename C-OTF.param .param).castep test.out.141216.inp=C-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=C-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=C-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -148.1036 C test 0.0 -148.1037 C Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Bh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Bh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -5078.3228 Bh test 0.0 -5078.3228 Bh Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ga-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ga-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2144.9496 Ga test 0.0 -2144.9497 Ga Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Es-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Es-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -4083.1969 Es test 0.0 -4083.1968 Es Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si8-realpot.param .param) 2> test.err.141216.inp=Si8-realpot.param >&2 && mv $(basename Si8-realpot.param .param).castep test.out.141216.inp=Si8-realpot.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/Realspace Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-realpot.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/Realspace. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-realpot.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/Realspace. Passed. Charge Charge Charge Charge Charge Charge Charge Charge Energy benchmark 0.03 -0.01 -0.01 -0.01 -0.0 0.01 -0.0 -0.0 -862.32059931 test 0.03 -0.01 -0.01 -0.01 -0.0 0.01 -0.0 -0.0 -862.32059931 Energy Energy Force Force Force Force benchmark -862.43892345 -862.51145235 0.0 0.0 -0.93964 -3.40991 test -862.43892345 -862.51145235 -0.0 0.0 -0.93964 -3.40991 Force Force Force Force Force Force Force benchmark 0.0 -1.99639 1.70495 2.95307 -1.99639 1.70495 -2.95307 test 0.0 -1.99639 1.70495 2.95306 -1.99639 1.70495 -2.95306 Force Force Force Force Force Force Force benchmark -1.99639 2.03724 -0.0 2.27618 -0.0 -0.0 0.10025 test -1.99639 2.03723 0.0 2.27618 0.0 0.0 0.10025 Force Force Force Force Force Force FreeEnergy benchmark -1.01862 1.7643 2.27618 -1.01862 -1.7643 2.27618 -862.32061459 test -1.01862 1.76429 2.27618 -1.01862 -1.76429 2.27618 -862.32061459 FreeEnergy FreeEnergy Identity_Diff Ion Ion Ion Ion Ion Ion Ion benchmark -862.43893989 -862.51146854 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 test -862.4389399 -862.51146854 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 Ion PS_Energy Pseudo Species Species Species Species Species Species benchmark 8.0 -102.1518 Si Si Si Si Si Si Si test 8.0 -102.1518 Si Si Si Si Si Si Si Species Species Stress Stress Stress Stress Stress Stress benchmark Si Si -8.02092 -0.0 -0.0 -8.02092 -0.0 5.9199 test Si Si -8.02092 0.0 0.0 -8.02092 0.0 5.9199 Total Total Total Total Total Total Total Total d d d d d benchmark 3.97 4.01 4.01 4.01 4.0 3.99 4.0 4.0 0.0 0.0 0.0 0.0 0.0 test 3.97 4.01 4.01 4.01 4.0 3.99 4.0 4.0 0.0 0.0 0.0 0.0 0.0 d d d dEtot/dlogE f f f f f f f f p p p benchmark 0.0 0.0 0.0 -2.97204 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.62 2.68 2.68 test 0.0 0.0 0.0 -2.97204 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.62 2.68 2.68 p p p p p s s s s s s s s benchmark 2.68 2.68 2.58 2.68 2.68 1.36 1.33 1.33 1.33 1.33 1.41 1.33 1.33 test 2.68 2.68 2.58 2.68 2.68 1.36 1.33 1.33 1.33 1.33 1.41 1.33 1.33 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-HSE-spin.param .param) 2> test.err.141216.inp=Si-HSE-spin.param >&2 && mv $(basename Si-HSE-spin.param .param).castep test.out.141216.inp=Si-HSE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-HSE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-HSE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. Passed. AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.9e-05 0.0 0.0 -10.12612 -7.283089 -1.312246 -1.282775 test 0.001413 0.0 0.0 -10.126119 -7.28304 -1.31231 -1.282751 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.943071 4.407078 4.520826 8.994627 12.763511 -12.627513 test 2.943298 4.407002 4.520767 8.9947 12.763573 -12.62749 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.100483 0.155693 0.505506 3.445762 3.501003 3.575368 test 0.100463 0.15564 0.505562 3.445688 3.5011 3.575488 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.828098 9.469965 -8.197559 -8.102267 -3.032721 -2.77411 test 4.828103 9.46996 -8.197512 -8.102189 -3.03269 -2.77416 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 1.74601 1.766246 11.489984 11.518784 13.312177 -10.12612 test 1.746061 1.766404 11.489878 11.518786 13.312194 -10.126093 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -7.283089 -1.312247 -1.282776 2.943072 4.407079 4.520827 test -7.283134 -1.31217 -1.282715 2.942923 4.40717 4.520909 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.994627 12.763519 -12.627513 0.100482 0.155693 0.505507 test 8.994636 12.763498 -12.627489 0.10063 0.155792 0.505429 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.445762 3.501003 3.575369 4.828098 9.469928 -8.197559 test 3.445756 3.501066 3.575186 4.82818 9.469999 -8.197523 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -8.102267 -3.032721 -2.774109 1.746009 1.766247 11.489985 test -8.102224 -3.032653 -2.774128 1.745937 1.766241 11.49003 Eigenvalue Eigenvalue Energy Force Force Force Force Force benchmark 11.518785 13.31223 -214.47601181 0.0 0.0 0.0 0.0 0.0 test 11.518849 13.312209 -214.47602262 0.0 0.0 0.0 0.0 0.0 Force Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin benchmark 0.0 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 0.0 test 0.0 0.0 1.0 2.0 -101.3043 Si Si Si 0.0 0.0 Spin Total Total d d f f k k k k k k k k k benchmark 0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 test 0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 k k k k k k k k k p p s s benchmark 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.7 2.7 1.3 1.3 test 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.7 2.7 1.3 1.3 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-HF.param .param) 2> test.err.141216.inp=Si-HF.param >&2 && mv $(basename Si-HF.param .param).castep test.out.141216.inp=Si-HF.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-HF.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-HF.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. Passed. Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.0 0.0 -14.818805 -11.239401 -4.222074 -4.045752 7.548015 test 0.0 0.0 -14.818803 -11.239427 -4.222016 -4.045923 7.547956 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.904895 9.251795 13.782189 18.170872 -16.248788 -8.747283 test 8.90487 9.251903 13.782207 18.17092 -16.248805 -8.747276 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.958331 -3.768967 7.856571 9.16272 9.496501 14.109309 test -3.958258 -3.769138 7.856517 9.162681 9.496623 14.109329 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.650467 -17.706388 -4.327095 -3.065323 -2.840602 8.239164 test 14.650521 -17.706399 -4.326953 -3.065087 -2.840703 8.23908 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.648664 8.846175 11.815515 13.467986 -18.122863 -2.141118 test 8.648648 8.84614 11.815487 13.467906 -18.122878 -2.140844 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -1.869673 -0.374735 7.329301 7.478029 7.609614 9.806744 test -1.869676 -0.37436 7.329111 7.47794 7.609406 9.806667 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.956606 -17.563647 -4.038677 -3.493098 -2.347995 6.326516 test 13.956622 -17.563665 -4.038627 -3.493238 -2.347631 6.326431 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.845414 9.945017 10.116608 13.083396 -15.603308 -8.305502 test 9.845361 9.944966 10.116556 13.083379 -15.603334 -8.3055 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -5.344731 -4.038335 5.110998 7.076597 13.772489 13.791634 test -5.344877 -4.038086 5.110959 7.076515 13.772545 13.791621 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 16.845409 -12.373947 -12.329046 -6.022318 -4.682217 4.910592 test 16.845399 -12.373854 -12.329206 -6.022458 -4.682006 4.910593 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Energy Force Force benchmark 5.796703 17.421789 17.429423 18.628388 -208.74307576 0.0 0.0 test 5.796633 17.421778 17.429409 18.628505 -208.74307085 -0.0 0.0 Force Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo Species benchmark 0.0 0.0 0.0 0.0 0.0 1.0 2.0 -101.3043 Si Si test 0.0 0.0 0.0 0.0 0.0 1.0 2.0 -101.3043 Si Si Species Total Total d d f f k k k k k benchmark Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.333 0.333 test Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.333 0.333 k k k k k k k k k k k benchmark 0.333 0.167 0.167 0.167 0.0 0.0 0.0 0.167 0.0 0.167 0.333 test 0.333 0.167 0.167 0.167 0.0 0.0 0.0 0.167 0.0 0.167 0.333 k k k k k p p s s benchmark 0.0 0.333 0.5 0.0 0.5 2.72 2.72 1.28 1.28 test 0.0 0.333 0.5 0.0 0.5 2.72 2.72 1.28 1.28 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-HF-spin.param .param) 2> test.err.141216.inp=Si-HF-spin.param >&2 && mv $(basename Si-HF-spin.param .param).castep test.out.141216.inp=Si-HF-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-HF-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-HF-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. Passed. AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.004687 0.0 0.0 -14.81878 -11.239356 -4.221869 -4.045922 test 0.01044 0.0 0.0 -14.81886 -11.239439 -4.221979 -4.045607 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 7.547781 8.904706 9.251969 13.782193 18.170877 -18.122829 test 7.547988 8.904729 9.251697 13.782154 18.170751 -18.122899 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.140419 -1.869866 -0.374458 7.32909 7.477629 7.60964 test -2.141047 -1.869861 -0.375011 7.330132 7.477623 7.609752 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.806593 13.956646 -12.373829 -12.329155 -6.022418 -4.682033 test 9.806384 13.956621 -12.373449 -12.32922 -6.022247 -4.68265 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.910732 5.796538 17.421784 17.429437 18.628512 -14.818782 test 4.91088 5.796973 17.421217 17.429398 18.62816 -14.818797 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -11.23944 -4.222001 -4.045984 7.548061 8.904875 9.251895 test -11.239702 -4.22213 -4.046098 7.547922 8.90492 9.252305 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.782258 18.170958 -18.122866 -2.14089 -1.869614 -0.374289 test 13.782275 18.170759 -18.12288 -2.140365 -1.869909 -0.374962 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 7.329236 7.477994 7.6092 9.806682 13.956585 -12.374026 test 7.328728 7.477312 7.609918 9.807082 13.956641 -12.373698 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -12.329069 -6.022527 -4.68189 4.910596 5.796682 17.421898 test -12.329317 -6.022437 -4.682603 4.910713 5.796809 17.421689 Eigenvalue Eigenvalue Energy Force Force Force Force Force benchmark 17.429321 18.628543 -208.7430714 0.0 0.0 0.0 0.0 0.0 test 17.429687 18.628313 -208.74306626 0.0 0.0 0.0 0.0 0.0 Force Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin benchmark 0.0 0.0 1.0 2.0 -101.3043 Si Si Si 0.0 -0.0 test 0.0 0.0 1.0 2.0 -101.3043 Si Si Si 0.0 0.0 Spin Total Total d d f f k k k k k k k k k benchmark -0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 test 0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 k k k k k k k k k p p s s benchmark 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.72 2.72 1.28 1.28 test 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.72 2.72 1.28 1.28 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-PBE0-spin.param .param) 2> test.err.141216.inp=Si-PBE0-spin.param >&2 && mv $(basename Si-PBE0-spin.param .param).castep test.out.141216.inp=Si-PBE0-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBE0-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBE0-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. Passed. AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.000277 0.0 0.0 -10.687743 -7.870018 -1.888272 -1.854622 test 0.001411 0.0 0.0 -10.687741 -7.869953 -1.888367 -1.854588 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.361771 4.832917 4.953107 9.366793 13.141818 -13.18964 test 3.362023 4.832877 4.953082 9.366873 13.14193 -13.189608 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.399954 -0.337944 0.088695 3.802899 3.834529 3.876164 test -0.399968 -0.338049 0.088762 3.803377 3.834091 3.876355 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.195831 9.822009 -8.764423 -8.678198 -3.616896 -3.240494 test 5.195869 9.82206 -8.764359 -8.678139 -3.616853 -3.240563 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 1.996767 2.176581 11.895723 11.930044 13.728257 -10.687763 test 1.996827 2.176765 11.895634 11.930069 13.72891 -10.687717 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -7.870008 -1.888288 -1.854649 3.3618 4.832938 4.953127 test -7.870044 -1.888196 -1.854537 3.361661 4.832976 4.953179 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.366845 13.141864 -13.18964 -0.39998 -0.337996 0.088723 test 9.36681 13.141835 -13.18961 -0.3997 -0.337811 0.088666 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.802889 3.834524 3.876175 5.195847 9.822062 -8.764433 test 3.802539 3.834548 3.876202 5.195927 9.822106 -8.764376 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -8.678203 -3.616914 -3.240504 1.996799 2.176614 11.895731 test -8.678172 -3.616812 -3.240521 1.996708 2.176626 11.895775 Eigenvalue Eigenvalue Energy Force Force Force Force Force benchmark 11.930036 13.728417 -215.22337822 0.0 0.0 0.0 0.0 0.0 test 11.930122 13.728802 -215.22338449 0.0 0.0 -0.0 -0.0 0.0 Force Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin benchmark 0.0 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 -0.0 test 0.0 0.0 1.0 2.0 -101.3043 Si Si Si 0.0 0.0 Spin Total Total d d f f k k k k k k k k k benchmark -0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 test 0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 k k k k k k k k k p p s s benchmark 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.7 2.7 1.3 1.3 test 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.7 2.7 1.3 1.3 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-HSE.param .param) 2> test.err.141216.inp=Si-HSE.param >&2 && mv $(basename Si-HSE.param .param).castep test.out.141216.inp=Si-HSE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-HSE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-HSE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. Passed. Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.0 0.0 -10.126173 -7.283029 -1.312338 -1.282721 2.943071 test 0.0 0.0 -10.126158 -7.283038 -1.31224 -1.282822 2.94305 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.407108 4.52074 8.99462 12.763557 -11.199191 -5.41662 test 4.40703 4.520782 8.994644 12.763546 -11.199189 -5.416614 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -1.090194 -1.057145 3.216911 4.587628 4.700708 9.128535 test -1.090096 -1.057245 3.216889 4.587575 4.700743 9.128547 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.723226 -12.321694 -2.109622 -0.444101 -0.401506 3.560223 test 9.726839 -12.321699 -2.109593 -0.443973 -0.401606 3.560206 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.190683 4.267933 6.844021 8.752591 -12.627521 0.10039 test 4.190631 4.267929 6.84401 8.752608 -12.627528 0.100586 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.155747 0.50549 3.445779 3.500979 3.575356 4.82809 test 0.155643 0.505541 3.445721 3.500959 3.575298 4.828045 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.469983 -12.2138 -1.847841 -1.164235 -0.910145 2.658255 test 9.469973 -12.213809 -1.847613 -1.164309 -0.910098 2.658289 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.431731 5.456392 5.582889 8.191132 -10.684288 -5.094083 test 5.431684 5.45618 5.582909 8.191134 -10.684295 -5.093949 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.547341 -2.287926 1.672809 3.103798 8.622833 8.627294 test -2.547401 -2.287839 1.672841 3.103805 8.622778 8.627196 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.347729 -8.197499 -8.102314 -3.032705 -2.774188 1.745987 test 11.347707 -8.197564 -8.102183 -3.032761 -2.774101 1.746005 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Energy Force Force benchmark 1.766305 11.489946 11.518785 13.312181 -214.47601481 0.0 0.0 test 1.766336 11.489925 11.518722 13.312193 -214.47603455 0.0 0.0 Force Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo Species benchmark 0.0 0.0 0.0 0.0 0.0 1.0 2.0 -101.3043 Si Si test -0.0 -0.0 0.0 0.0 0.0 1.0 2.0 -101.3043 Si Si Species Total Total d d f f k k k k k benchmark Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.333 0.333 test Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.333 0.333 k k k k k k k k k k k benchmark 0.333 0.167 0.167 0.167 0.0 0.0 0.0 0.167 0.0 0.167 0.333 test 0.333 0.167 0.167 0.167 0.0 0.0 0.0 0.167 0.0 0.167 0.333 k k k k k p p s s benchmark 0.0 0.333 0.5 0.0 0.5 2.7 2.7 1.3 1.3 test 0.0 0.333 0.5 0.0 0.5 2.7 2.7 1.3 1.3 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-PBE0.param .param) 2> test.err.141216.inp=Si-PBE0.param >&2 && mv $(basename Si-PBE0.param .param).castep test.out.141216.inp=Si-PBE0.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBE0.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBE0.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. Passed. Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.0 0.0 -10.68779 -7.869936 -1.88837 -1.854554 3.361793 test 0.0 0.0 -10.687778 -7.869946 -1.888267 -1.854645 3.361784 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.832977 4.953035 9.366799 13.141902 -11.761876 -6.00074 test 4.832849 4.953079 9.366821 13.141884 -11.761873 -6.000752 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -1.661009 -1.623548 3.630638 5.015486 5.134928 9.50445 test -1.660932 -1.623626 3.630627 5.015382 5.134964 9.504465 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 10.112957 -12.882956 -2.692605 -0.998787 -0.951175 3.966561 test 10.113173 -12.882963 -2.69256 -0.998589 -0.951279 3.966535 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.613112 4.695152 7.222053 9.136558 -13.189634 -0.400042 test 4.612964 4.695156 7.22203 9.136634 -13.189641 -0.399739 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.337883 0.088684 3.803025 3.834445 3.876164 5.195839 test -0.337998 0.088743 3.803085 3.834129 3.876161 5.195782 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.822089 -12.776731 -2.315069 -1.69012 -1.349788 2.969292 test 9.822072 -12.776739 -2.314577 -1.690188 -1.349626 2.969322 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.759943 5.837153 5.944053 8.56602 -11.252766 -5.639572 test 5.759402 5.837105 5.944088 8.565971 -11.252773 -5.639407 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.112558 -2.733202 1.978989 3.442172 9.017911 9.034316 test -3.112611 -2.733093 1.979007 3.442172 9.017787 9.034261 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.740286 -8.764347 -8.678247 -3.616866 -3.240571 1.996761 test 11.740254 -8.764409 -8.678137 -3.616919 -3.240482 1.996763 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Energy Force Force benchmark 2.176667 11.895701 11.930064 13.728245 -215.22338023 0.0 0.0 test 2.176678 11.895697 11.930005 13.729038 -215.22339331 0.0 0.0 Force Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo Species benchmark 0.0 0.0 0.0 0.0 0.0 1.0 2.0 -101.3043 Si Si test 0.0 0.0 0.0 0.0 0.0 1.0 2.0 -101.3043 Si Si Species Total Total d d f f k k k k k benchmark Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.333 0.333 test Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.333 0.333 k k k k k k k k k k k benchmark 0.333 0.167 0.167 0.167 0.0 0.0 0.0 0.167 0.0 0.167 0.333 test 0.333 0.167 0.167 0.167 0.0 0.0 0.0 0.167 0.0 0.167 0.333 k k k k k p p s s benchmark 0.0 0.333 0.5 0.0 0.5 2.7 2.7 1.3 1.3 test 0.0 0.333 0.5 0.0 0.5 2.7 2.7 1.3 1.3 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-B3LYP.param .param) 2> test.err.141216.inp=Si-B3LYP.param >&2 && mv $(basename Si-B3LYP.param .param).castep test.out.141216.inp=Si-B3LYP.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-B3LYP.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-B3LYP.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. Passed. Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.0 0.0 -9.985935 -7.176373 -1.393731 -1.361188 3.663287 test 0.0 0.0 -9.985968 -7.176341 -1.393813 -1.36113 3.663238 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.164848 5.19553 9.796658 13.35757 -11.014668 -5.376782 test 5.164717 5.195507 9.79664 13.357578 -11.014689 -5.376766 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -1.169116 -1.138613 3.934287 5.325498 5.352162 9.841244 test -1.169198 -1.138579 3.934234 5.325386 5.352134 9.841234 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 10.291832 -12.10068 -2.183007 -0.532367 -0.507322 4.263896 test 10.291807 -12.100704 -2.182959 -0.532449 -0.507192 4.263841 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.89628 4.897899 7.401834 9.380107 -12.391905 0.023206 test 4.896125 4.897849 7.401814 9.380046 -12.391927 0.023124 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.041885 0.440381 4.131922 4.136765 4.152367 5.433483 test 0.042083 0.440462 4.131826 4.136709 4.152198 5.433413 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 10.115116 -12.000129 -1.841315 -1.237362 -0.915069 3.353704 test 10.115101 -12.000152 -1.841027 -1.237445 -0.914954 3.353665 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.996901 6.001377 6.255451 8.781786 -10.522843 -5.075795 test 5.996592 6.001323 6.255441 8.781738 -10.522864 -5.075708 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.592494 -2.247427 2.397429 3.861788 9.131029 9.178487 test -2.592566 -2.247357 2.397411 3.86177 9.130969 9.178396 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.909249 -8.092097 -8.035703 -3.075665 -2.736073 2.433859 test 11.909217 -8.092169 -8.035632 -3.075733 -2.73602 2.433868 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Energy Force Force benchmark 2.606312 12.019845 12.079799 13.755614 -213.51267119 0.0 0.0 test 2.606269 12.019771 12.079751 13.755633 -213.5126793 0.0 0.0 Force Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo Species benchmark 0.0 0.0 0.0 0.0 0.0 1.0 2.0 -101.3043 Si Si test 0.0 0.0 0.0 0.0 0.0 1.0 2.0 -101.3043 Si Si Species Total Total d d f f k k k k k benchmark Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.333 0.333 test Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.333 0.333 k k k k k k k k k k k benchmark 0.333 0.167 0.167 0.167 0.0 0.0 0.0 0.167 0.0 0.167 0.333 test 0.333 0.167 0.167 0.167 0.0 0.0 0.0 0.167 0.0 0.167 0.333 k k k k k p p s s benchmark 0.0 0.333 0.5 0.0 0.5 2.69 2.69 1.31 1.31 test 0.0 0.333 0.5 0.0 0.5 2.69 2.69 1.31 1.31 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-B3LYP-spin.param .param) 2> test.err.141216.inp=Si-B3LYP-spin.param >&2 && mv $(basename Si-B3LYP-spin.param .param).castep test.out.141216.inp=Si-B3LYP-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-B3LYP-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-B3LYP-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. Passed. AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.000742 0.0 0.0 -9.985937 -7.176402 -1.393764 -1.361171 test 0.000379 0.0 0.0 -9.985922 -7.176356 -1.393743 -1.361176 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.663274 5.164841 5.195553 9.796642 13.357519 -12.391916 test 3.66335 5.164796 5.195554 9.796667 13.357576 -12.391894 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.023179 0.041897 0.440396 4.131938 4.136737 4.15231 test 0.023158 0.041887 0.440445 4.131967 4.13682 4.152325 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.433477 10.115169 -8.09214 -8.035711 -3.075688 -2.73603 test 5.433501 10.115178 -8.092132 -8.035658 -3.075664 -2.736035 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.433853 2.606255 12.01983 12.079832 13.755574 -9.98592 test 2.433902 2.606274 12.019866 12.079809 13.755612 -9.985903 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -7.176397 -1.393735 -1.361172 3.663264 5.164823 5.19554 test -7.176396 -1.393722 -1.361091 3.663233 5.16483 5.195583 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.796627 13.357526 -12.391912 0.023223 0.041905 0.440382 test 9.79664 13.357529 -12.391889 0.023245 0.042059 0.44038 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.13196 4.136734 4.152295 5.433484 10.115127 -8.092123 test 4.131909 4.136768 4.152229 5.433519 10.115168 -8.092126 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -8.035707 -3.075669 -2.736028 2.43384 2.606234 12.019846 test -8.035658 -3.075648 -2.736024 2.433862 2.606252 12.019882 Eigenvalue Eigenvalue Energy Force Force Force Force Force benchmark 12.079829 13.755625 -213.51266728 0.0 0.0 0.0 0.0 0.0 test 12.079848 13.755619 -213.51266899 -0.0 0.0 0.0 0.0 0.0 Force Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin benchmark 0.0 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 -0.0 test -0.0 0.0 1.0 2.0 -101.3043 Si Si Si 0.0 0.0 Spin Total Total d d f f k k k k k k k k k benchmark -0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 test 0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 k k k k k k k k k p p s s benchmark 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.69 2.69 1.31 1.31 test 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.69 2.69 1.31 1.31 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-sX.param .param) 2> test.err.141216.inp=Si-sX.param >&2 && mv $(basename Si-sX.param .param).castep test.out.141216.inp=Si-sX.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-sX.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-sX.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. Passed. Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.0 0.0 -10.312892 -7.298689 -1.357805 -1.223789 2.788567 test 0.0 0.0 -10.312825 -7.298613 -1.357567 -1.223853 2.788579 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.268618 4.544285 8.775625 12.710001 -11.398609 -5.435896 test 4.268542 4.544387 8.775624 12.710036 -11.398547 -5.435814 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -1.126347 -0.985077 3.06797 4.449628 4.717385 8.999946 test -1.126109 -0.985142 3.067983 4.44957 4.717486 8.999964 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.629713 -12.558422 -2.151489 -0.505491 -0.343652 3.455621 test 9.629822 -12.558364 -2.151397 -0.505241 -0.343718 3.455639 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.093242 4.282535 6.823992 8.651713 -12.883476 -0.017625 test 4.093238 4.28261 6.824086 8.651778 -12.88342 -0.017365 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.168796 0.418253 3.373205 3.54596 3.562587 4.815103 test 0.168724 0.418375 3.373227 3.546021 3.562592 4.81519 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.143364 -12.451889 -1.957772 -1.108304 -0.973401 2.513603 test 9.143352 -12.451832 -1.957618 -1.108345 -0.973265 2.513646 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.442304 5.453239 5.491829 8.153125 -10.882215 -5.213426 test 5.442349 5.453271 5.491907 8.153187 -10.882155 -5.21332 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.477325 -2.348666 1.475475 2.91979 8.656667 8.686038 test -2.477351 -2.348538 1.475507 2.919843 8.656747 8.686063 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.391651 -8.344956 -8.265295 -2.967837 -2.83712 1.462757 test 11.391756 -8.345023 -8.265076 -2.96786 -2.836996 1.462691 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Energy Force Force benchmark 1.637756 11.667966 11.738352 13.248599 -214.55080405 0.0 0.0 test 1.637906 11.66803 11.73839 13.248707 -214.550806 0.0 0.0 Force Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo Species benchmark 0.0 0.0 0.0 0.0 0.0 1.0 2.0 -101.3043 Si Si test 0.0 -0.0 0.0 0.0 0.0 1.0 2.0 -101.3043 Si Si Species Total Total d d f f k k k k k benchmark Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.333 0.333 test Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.333 0.333 k k k k k k k k k k k benchmark 0.333 0.167 0.167 0.167 0.0 0.0 0.0 0.167 0.0 0.167 0.333 test 0.333 0.167 0.167 0.167 0.0 0.0 0.0 0.167 0.0 0.167 0.333 k k k k k p p s s benchmark 0.0 0.333 0.5 0.0 0.5 2.69 2.69 1.31 1.31 test 0.0 0.333 0.5 0.0 0.5 2.69 2.69 1.31 1.31 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-sX-spin.param .param) 2> test.err.141216.inp=Si-sX-spin.param >&2 && mv $(basename Si-sX-spin.param .param).castep test.out.141216.inp=Si-sX-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-sX-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-sX-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. Passed. AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.000962 0.0 0.0 -10.312856 -7.298526 -1.357324 -1.223961 test 0.000902 0.0 0.0 -10.312805 -7.298574 -1.357662 -1.223752 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.788507 4.268396 4.544476 8.775671 12.710041 -12.883397 test 2.788771 4.268593 4.544379 8.775648 12.710091 -12.883371 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.017124 0.168585 0.41836 3.373189 3.546072 3.562589 test -0.017476 0.168774 0.418369 3.373309 3.546159 3.562642 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.815191 9.143458 -8.345222 -8.264852 -2.967917 -2.836931 test 4.815285 9.143348 -8.344943 -8.265063 -2.967776 -2.837088 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 1.462567 1.638194 11.668006 11.738361 13.248822 -10.31278 test 1.462843 1.637907 11.668005 11.738509 13.248666 -10.312701 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -7.29847 -1.357446 -1.224062 2.788654 4.268544 4.54451 test -7.2987 -1.357538 -1.223644 2.788596 4.268637 4.544521 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.775621 12.71014 -12.883378 -0.017313 0.168568 0.418671 test 8.775607 12.710012 -12.883344 -0.017289 0.168926 0.418256 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.373305 3.545951 3.562745 4.815291 9.143321 -8.345118 test 3.373178 3.546238 3.562535 4.815393 9.143381 -8.344909 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -8.264904 -2.967989 -2.836711 1.462591 1.638033 11.668329 test -8.265038 -2.967674 -2.83703 1.462711 1.637811 11.668008 Eigenvalue Eigenvalue Energy Force Force Force Force Force benchmark 11.738314 13.248827 -214.55079103 0.0 0.0 0.0 0.0 0.0 test 11.738665 13.248683 -214.55080378 -0.0 0.0 0.0 0.0 0.0 Force Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin benchmark 0.0 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 0.0 test 0.0 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 0.0 Spin Total Total d d f f k k k k k k k k k benchmark 0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 test 0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 k k k k k k k k k p p s s benchmark 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.69 2.69 1.31 1.31 test 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.69 2.69 1.31 1.31 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename ScC-LDAU-spin.param .param) 2> test.err.141216.inp=ScC-LDAU-spin.param >&2 && mv $(basename ScC-LDAU-spin.param .param).castep test.out.141216.inp=ScC-LDAU-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=ScC-LDAU-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=ScC-LDAU-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. Passed. AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 1.29216 -0.66 0.66 -39.301206 -18.88456 -18.88456 -18.107998 test 1.28908 -0.66 0.66 -39.302919 -18.885206 -18.885206 -18.111879 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.21533 6.030513 6.030513 10.816105 12.087433 12.087433 test -0.214825 6.032479 6.032479 10.81464 12.081823 12.081823 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.209986 13.406429 17.293991 19.609678 22.890994 -39.304607 test 13.210536 13.40585 17.293633 19.608123 22.891816 -39.30632 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.879243 -18.872165 -18.108972 -0.224457 6.010337 6.067498 test -18.879889 -18.872812 -18.112853 -0.223943 6.012275 6.069468 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 10.680276 12.101226 12.257627 13.236372 13.45039 17.251018 test 10.678408 12.095618 12.252415 13.236912 13.449813 17.250675 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.565162 22.893907 -39.314495 -18.85984 -18.836122 -18.111855 test 19.563709 22.894623 -39.316208 -18.860486 -18.836769 -18.115736 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.254486 5.96284 6.177075 10.398181 12.142264 12.639878 test -0.253944 5.964705 6.179057 10.39582 12.136663 12.635144 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.297012 13.592979 17.133295 19.450354 22.909118 -39.331483 test 13.297458 13.592466 17.132994 19.449179 22.909567 -39.333196 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.842548 -18.779495 -18.117539 -0.313915 5.895769 6.352501 test -18.843199 -18.780141 -18.121419 -0.313331 5.897528 6.354502 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 10.0931 12.208384 13.092399 13.350463 13.816297 16.930884 test 10.090441 12.20279 13.087931 13.350786 13.815826 16.930641 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.303869 22.919342 -39.354972 -18.812015 -18.713995 -18.130851 test 19.303094 22.919451 -39.356685 -18.812666 -18.71464 -18.134729 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.413634 5.868266 6.582929 9.799174 12.290404 13.413387 test -0.413 5.869916 6.584955 9.79634 12.284814 13.413631 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.555003 14.049722 16.683821 19.18621 22.940572 -39.383952 test 13.550664 14.049192 16.683649 19.185904 22.940349 -39.385666 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.767283 -18.640354 -18.139744 -0.563166 5.908593 6.858555 test -18.767936 -18.641 -18.143621 -0.562483 5.910142 6.86061 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.571786 12.4025 13.492857 14.004083 14.234916 16.403896 test 9.568878 12.396923 13.493026 13.999784 14.234282 16.403793 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.160486 22.998847 -39.420076 -18.717985 -18.576348 -18.157902 test 19.160675 22.998351 -39.421791 -18.718638 -18.576998 -18.161777 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.771854 6.035564 7.156337 9.398102 12.499723 13.544751 test -0.771127 6.037039 7.158423 9.395182 12.494137 13.544872 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.314819 14.349914 16.109354 19.19176 23.118239 -39.461156 test 14.314049 14.34558 16.109325 19.192378 23.117538 -39.462874 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.662479 -18.506707 -18.169761 -1.0338 6.251439 7.485666 test -18.663135 -18.507356 -18.173634 -1.033044 6.252874 7.487784 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.269253 12.636693 13.608225 14.311748 14.66275 15.770842 test 9.266353 12.631111 13.608238 14.310951 14.658367 15.770883 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.261081 23.343 -39.507516 -18.601199 -18.446785 -18.183693 test 19.261998 23.342141 -39.509236 -18.601857 -18.447438 -18.187563 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -1.341352 6.565328 7.824236 9.205164 12.786087 13.659672 test -1.340576 6.566763 7.826386 9.202334 12.780509 13.659512 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.241075 14.827295 15.429772 19.259133 23.548108 -39.555947 test 14.240376 14.822835 15.429873 19.2602 23.54707 -39.557672 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.52939 -18.394395 -18.195101 -1.675455 6.956655 8.165969 test -18.530049 -18.395051 -18.198966 -1.674672 6.958129 8.168151 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.195256 12.940658 13.685267 14.15605 14.905596 15.078636 test 9.192544 12.935083 13.68479 14.155632 14.901062 15.078789 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.143128 23.539871 -39.605004 -18.467906 -18.35836 -18.211405 test 19.144232 23.538817 -39.606734 -18.468566 -18.35902 -18.215267 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.017223 7.410289 8.493417 9.233476 13.070243 13.649342 test -2.016436 7.411839 8.495633 9.230917 13.064651 13.648525 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.077724 14.723929 14.80163 18.85385 23.499111 -39.648926 test 14.077629 14.724124 14.79698 18.854909 23.497959 -39.650662 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.411854 -18.326643 -18.223963 -2.341426 7.902092 8.814158 test -18.412519 -18.327307 -18.227821 -2.34064 7.903753 8.816411 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.314255 13.211252 13.567347 14.016683 14.370344 14.622067 test 9.311888 13.205656 13.566297 14.016808 14.370568 14.617287 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 18.456396 23.556827 -39.684231 -18.357647 -18.301076 -18.240212 test 18.457354 23.555537 -39.685973 -18.358311 -18.301742 -18.244066 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.626766 8.421971 9.11559 9.425597 13.33472 13.480885 test -2.625979 8.423781 9.117886 9.423461 13.329117 13.479713 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.94663 14.0354 14.33065 18.008237 23.706193 -39.709327 test 13.946856 14.035638 14.325691 18.009062 23.70477 -39.711075 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.316865 -18.285215 -18.252183 -2.857686 8.924439 9.380088 test -18.31753 -18.285883 -18.256034 -2.856897 8.926434 9.382433 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.552009 13.398025 13.434613 13.730257 13.850504 14.040013 test 9.550129 13.396796 13.429 13.730486 13.850743 14.034837 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.579977 23.908083 -39.724552 -18.291927 -18.27425 -18.260258 test 17.580648 23.906542 -39.726305 -18.292597 -18.27492 -18.264106 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.024939 9.361741 9.59626 9.671871 13.326414 13.480233 test -3.024147 9.363944 9.59866 9.670243 13.325151 13.480437 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.51318 13.708407 13.797525 17.234049 24.106253 -39.731658 test 13.50756 13.708591 13.792133 17.234577 24.104614 -39.733415 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.272303 -18.267829 -18.264912 -3.124979 9.67639 9.741213 test -18.272975 -18.268758 -18.268501 -3.124186 9.678777 9.74366 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.759636 13.274455 13.312369 13.562273 13.615429 13.636784 test 9.758203 13.273157 13.312544 13.556649 13.615551 13.631224 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.016133 24.259278 -39.733664 -18.266486 -18.265742 -18.265742 test 17.016564 24.257571 -39.735422 -18.270331 -18.266413 -18.266413 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.158181 9.792123 9.792756 9.792756 13.25236 13.252708 test -3.157386 9.790765 9.795222 9.795222 13.251051 13.252869 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.578937 13.578937 13.579209 16.941538 24.316655 -39.73123 test 13.573311 13.573311 13.579293 16.941935 24.31518 -39.732986 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.27666 -18.264825 -18.264081 -3.122752 9.651153 9.757341 test -18.277331 -18.268671 -18.264753 -3.121958 9.653556 9.755902 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.757962 13.258419 13.332382 13.584025 13.618063 13.618345 test 9.760388 13.257467 13.332207 13.5784 13.612509 13.618475 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.019772 24.221289 -39.719371 -18.31052 -18.259971 -18.259226 test 17.020205 24.220278 -39.721124 -18.311188 -18.263819 -18.259899 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.01275 9.277414 9.658927 9.65952 13.276513 13.537031 test -3.011958 9.279682 9.657271 9.661837 13.275561 13.536878 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.59895 13.7303 13.730609 17.241261 23.949437 -39.68745 test 13.593326 13.724938 13.730862 17.241783 23.948505 -39.689196 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.369271 -18.252294 -18.25155 -2.821226 8.770392 9.512023 test -18.369935 -18.256145 -18.252222 -2.820434 8.772525 9.510068 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.512576 13.307141 13.622708 13.812792 13.902599 13.902945 test 9.514747 13.306177 13.617084 13.812636 13.897495 13.903369 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.569339 23.537443 -39.625208 -18.445707 -18.240059 -18.239314 test 17.569966 23.536588 -39.626947 -18.446365 -18.243913 -18.239985 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.546982 8.220683 9.335462 9.33597 13.350927 13.658639 test -2.546186 8.222703 9.333183 9.337986 13.349948 13.653021 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.137642 14.15851 14.158898 17.955033 23.034472 -39.531533 test 14.137456 14.153695 14.159516 17.955747 23.033701 -39.533264 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.546595 -18.223844 -18.223098 -2.206307 7.67186 9.147838 test -18.54725 -18.2277 -18.223769 -2.2055 7.673795 9.145243 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.148302 13.407647 13.706745 14.449526 14.449958 14.515794 test 9.150172 13.406649 13.701134 14.444964 14.450767 14.515569 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 18.351525 22.492831 -39.415644 -18.663035 -18.213212 -18.212466 test 18.352285 22.492142 -39.417365 -18.663685 -18.217072 -18.213138 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -1.832084 7.161251 8.964586 8.965011 13.475469 13.743051 test -1.831263 7.163126 8.961713 8.966758 13.474447 13.737438 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.694714 14.695184 14.948548 18.711606 21.944456 -39.292533 test 14.690345 14.696163 14.948277 18.712373 21.943842 -39.294246 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.780472 -18.201703 -18.200956 -1.465029 6.7256 8.804393 test -18.781119 -18.205565 -18.201629 -1.46419 6.727434 8.80129 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.804784 13.550326 13.779346 14.935746 14.93625 15.447561 test 8.806433 13.549277 13.773732 14.931524 14.937378 15.44723 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.016635 21.436724 -39.177886 -18.881843 -18.184196 -18.183449 test 19.017369 21.436176 -39.179593 -18.882488 -18.188058 -18.184124 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -1.148298 6.379162 8.666339 8.666702 13.623892 13.869883 test -1.147442 6.380971 8.663043 8.66827 13.622817 13.864299 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 15.198352 15.198885 15.971445 19.245456 21.003073 -39.08837 test 15.194244 15.200133 15.97105 19.246117 21.002581 -39.090072 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.965064 -18.179807 -18.179059 -0.910691 6.126677 8.561918 test -18.965706 -18.183671 -18.179735 -0.909821 6.128473 8.558481 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.562261 13.687437 13.880213 15.343513 15.34407 16.481822 test 8.563773 13.686338 13.874616 15.339456 15.345419 16.481351 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.367046 20.668797 -39.031782 -19.020539 -18.173556 -18.172809 test 19.367607 20.66835 -39.033481 -19.021183 -18.177421 -18.173485 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.765186 5.965994 8.504179 8.504511 13.735245 13.893095 test -0.764308 5.967782 8.50066 8.505993 13.73413 13.887494 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 15.455624 15.456196 16.876526 19.374364 20.458901 -39.012423 test 15.451599 15.457605 16.875973 19.374828 20.458482 -39.014121 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -19.038119 -18.172318 -18.17157 -0.716688 5.915168 8.482047 test -19.038763 -18.176182 -18.172246 -0.715807 5.916953 8.4785 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.482376 13.750849 13.897799 15.494136 15.494714 17.038801 test 8.483847 13.749727 13.892196 15.490121 15.496145 17.038211 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.367394 20.387 -39.439171 -19.005289 -19.005289 -18.252224 test 19.367819 20.38659 -39.439186 -19.005048 -19.005048 -18.252599 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.438052 7.027393 7.027393 11.078556 11.078556 12.336577 test -0.457818 7.026418 7.026418 11.088411 11.088411 12.33596 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.865073 13.670922 17.262127 19.717489 23.665485 -39.442573 test 12.85706 13.671452 17.262065 19.716799 23.664437 -39.442588 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -19.001944 -18.993074 -18.253205 -0.422872 6.986062 7.06654 test -19.00173 -18.992834 -18.25358 -0.442345 6.98496 7.065557 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 10.942481 11.093172 12.506681 12.900846 13.712085 17.226729 test 10.951368 11.103014 12.507025 12.892892 13.712587 17.226655 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.696006 23.642134 -39.45262 -18.988196 -18.957551 -18.256104 test 19.695312 23.641103 -39.452637 -18.988058 -18.957315 -18.256477 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.381425 6.88091 7.182413 10.662059 11.136628 12.886139 test -0.400026 6.879446 7.181406 10.669791 11.14643 12.887619 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.994081 13.836656 17.129892 19.646229 23.588007 -39.470228 test 12.986371 13.836988 17.129787 19.645524 23.586982 -39.470255 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.978642 -18.901965 -18.261754 -0.331567 6.733437 7.367923 test -18.978612 -18.901735 -18.262125 -0.348807 6.731408 7.366878 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 10.358157 11.206286 13.0854 13.333692 14.031583 16.958671 test 10.365236 11.216025 13.078142 13.335805 14.031532 16.958511 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.596146 23.51249 -39.495204 -18.956099 -18.837601 -18.27499 test 19.595417 23.511489 -39.495253 -18.956178 -18.837377 -18.275356 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.291955 6.618407 7.612142 10.067376 11.290864 13.167419 test -0.307382 6.615676 7.611047 10.074093 11.300537 13.160597 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.785478 14.242545 16.747119 19.596504 23.450142 -39.526753 test 13.787944 14.242094 16.746895 19.595727 23.449172 -39.526838 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.918029 -18.765371 -18.283839 -0.285348 6.578094 7.904321 test -18.918192 -18.765153 -18.284201 -0.298628 6.574585 7.903166 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.859662 11.408426 13.250354 14.208138 14.407811 16.504007 test 9.866077 11.417998 13.243866 14.210844 14.40704 16.503716 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.699772 23.440027 -39.566205 -18.872385 -18.702808 -18.301861 test 19.698908 23.439095 -39.566337 -18.872585 -18.702594 -18.302218 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.340549 6.642939 8.221885 9.711947 11.5062 13.282705 test -0.351577 6.638653 8.220661 9.718123 11.515709 13.276307 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.477749 14.514728 16.246587 19.860471 23.515052 -39.610585 test 14.476839 14.517629 16.246229 19.859469 23.514149 -39.610763 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.816725 -18.63504 -18.313521 -0.4574 6.825474 8.57197 test -18.816907 -18.634828 -18.313874 -0.466161 6.820539 8.570679 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.619324 11.64721 13.327358 14.465914 14.777297 15.945658 test 9.625227 11.656613 13.321052 14.464861 14.780378 15.94523 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.044245 23.732422 -39.659074 -18.752392 -18.57689 -18.327051 test 20.043072 23.731502 -39.659283 -18.752511 -18.576678 -18.327401 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.637577 7.137624 8.933106 9.602236 11.801153 13.360716 test -0.644245 7.132258 8.931746 9.607842 11.81044 13.354461 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.385826 14.878233 15.638163 20.134112 24.007596 -39.707643 test 14.38465 14.881514 15.637669 20.132779 24.006533 -39.707856 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.676214 -18.526283 -18.338025 -0.864473 7.554242 9.298881 test -18.676248 -18.52607 -18.338372 -0.869317 7.548676 9.297456 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.659424 11.960194 13.389596 14.27156 14.877183 15.317467 test 9.664634 11.969363 13.38346 14.270201 14.880706 15.316917 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.082059 24.05728 -39.754544 -18.609847 -18.491892 -18.353569 test 20.080633 24.05635 -39.754734 -18.609786 -18.491675 -18.353916 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -1.122289 8.057345 9.653452 9.77446 12.089841 13.372672 test -1.12567 8.051784 9.651958 9.77926 12.098932 13.366573 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.141414 14.681289 14.987222 19.832073 23.97973 -39.794803 test 14.139905 14.685118 14.98662 19.830646 23.978981 -39.794951 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.550494 -18.461741 -18.36532 -1.384495 8.617524 9.952109 test -18.550359 -18.46152 -18.365669 -1.386774 8.612115 9.956401 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 10.003936 12.233256 13.323069 14.007152 14.39491 14.650383 test 10.002377 12.24225 13.316919 14.005537 14.399125 14.649743 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.448502 23.992296 -39.826236 -18.494817 -18.437596 -18.380813 test 19.447149 23.991603 -39.826338 -18.494629 -18.437371 -18.381163 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -1.629881 9.230939 10.183531 10.338835 12.357954 13.252966 test -1.631422 9.225867 10.187234 10.337209 12.366868 13.246423 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.863741 13.973431 14.322114 18.995091 24.105505 -39.848335 test 13.862284 13.978171 14.321454 18.993849 24.104815 -39.848403 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.454107 -18.422886 -18.391981 -1.840143 9.855084 10.460212 test -18.453891 -18.422657 -18.392334 -1.841264 9.850509 10.463143 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 10.643462 12.457989 13.139138 13.525765 13.716657 14.009505 test 10.641764 12.466842 13.131685 13.53122 13.715729 14.008846 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 18.549769 24.279097 -39.861938 -18.430006 -18.41277 -18.399384 test 18.548646 24.278394 -39.86199 -18.429777 -18.412538 -18.39974 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.000592 10.450118 10.760708 10.903943 12.536959 12.930845 test -2.001529 10.446273 10.762576 10.902167 12.545764 12.922034 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.099153 13.58729 13.739211 18.181922 24.455479 -39.868511 test 13.10562 13.587033 13.738577 18.180904 24.454766 -39.868559 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.411191 -18.406865 -18.403607 -2.100705 10.941169 11.03282 test -18.410957 -18.406631 -18.403965 -2.101592 10.938424 11.033275 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.088462 12.586247 12.721381 12.752976 13.50273 13.546489 test 11.086616 12.595022 12.711232 12.760817 13.502777 13.545895 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.945032 24.593923 -39.87044 -18.40503 -18.404951 -18.404951 test 17.944081 24.593206 -39.870487 -18.405389 -18.404716 -18.404716 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.134725 11.156925 11.156925 11.157177 12.601933 12.602962 test -2.135606 11.155048 11.155048 11.156696 12.590891 12.611727 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.602962 13.474726 13.474851 17.862932 24.645779 -39.868052 test 12.611727 13.474278 13.474821 17.862006 24.645016 -39.868099 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.415173 -18.403528 -18.403449 -2.098175 10.985091 11.023551 test -18.414939 -18.403886 -18.403216 -2.099058 10.98329 11.020623 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.023892 12.608153 12.73979 12.740736 13.479722 13.569849 test 11.024415 12.616914 12.729755 12.748525 13.479649 13.569399 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.94879 24.554767 -39.856267 -18.44699 -18.399114 -18.399036 test 17.947839 24.554295 -39.856314 -18.446758 -18.39947 -18.398805 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -1.98445 10.55156 10.719043 10.719524 12.623367 13.058602 test -1.985344 10.5499 10.714454 10.721621 12.632115 13.050096 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.059419 13.494809 13.795515 18.18631 24.294487 -39.824292 test 13.065718 13.494735 13.795004 18.185301 24.294041 -39.824341 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.502523 -18.392065 -18.391987 -1.785638 9.987297 10.3577 test -18.502293 -18.392419 -18.391759 -1.78655 9.985765 10.351755 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 10.358296 12.64754 13.446345 13.447068 13.520467 14.078187 test 10.361652 12.65627 13.438986 13.452238 13.52039 14.077653 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 18.524987 23.898801 -39.761731 -18.574811 -18.380563 -18.380485 test 18.523914 23.89838 -39.761787 -18.574585 -18.380914 -18.38026 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -1.499336 9.387578 9.994173 9.994857 12.684414 13.557409 test -1.500276 9.386155 9.987187 9.999157 12.693115 13.557328 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.894298 13.894954 14.398777 18.905326 23.414231 -39.667393 test 13.887754 13.899317 14.398248 18.90421 23.413837 -39.667458 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.671314 -18.36495 -18.364871 -1.140908 8.794434 9.649544 test -18.671088 -18.365301 -18.364645 -1.141888 8.793098 9.641695 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.650301 12.734202 13.605704 14.347575 14.348185 14.767214 test 9.655367 12.742864 13.605619 14.341618 14.351947 14.766703 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.279542 22.891247 -39.550514 -18.783347 -18.354826 -18.354747 test 19.27842 22.890879 -39.550592 -18.783122 -18.355178 -18.354521 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.743232 8.24368 9.33593 9.336752 12.770303 13.663584 test -0.74426 8.242413 9.327316 9.342483 12.778943 13.663494 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.72586 14.726439 15.184765 19.6041 22.361205 -39.426244 test 14.720296 14.729758 15.184276 19.603005 22.360859 -39.426336 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.896715 -18.343658 -18.343578 -0.348457 7.770596 9.073641 test -18.896491 -18.344012 -18.343349 -0.349537 7.769387 9.064409 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.074515 12.806503 13.727519 15.075259 15.075818 15.660485 test 9.080775 12.81512 13.727425 15.069961 15.078809 15.66002 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.863508 21.870688 -39.310534 -18.994922 -18.326344 -18.326264 test 19.862478 21.87036 -39.31064 -18.994696 -18.326702 -18.326031 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.003261 7.390901 8.855496 8.856412 12.904618 13.790377 test -0.00439 7.389735 8.845772 8.86309 12.913144 13.790278 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 15.425212 15.425757 16.153192 20.041633 21.452355 -39.22014 test 15.420105 15.428493 16.152755 20.040703 21.452041 -39.220257 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -19.07577 -18.321954 -18.321874 0.259423 7.112169 8.69084 test -19.075543 -18.322317 -18.321636 0.258256 7.111033 8.680714 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.691791 12.912222 13.844431 15.634621 15.635161 16.621696 test 8.698807 12.920756 13.844329 15.6296 15.637735 16.621285 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.114809 21.130621 -39.162987 -19.129826 -18.315703 -18.315622 test 20.114001 21.130317 -39.16311 -19.1296 -18.316069 -18.31538 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.422153 6.934772 8.600663 8.601631 12.924185 13.88531 test 0.42096 6.933655 8.590323 8.608827 12.932717 13.885207 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 15.785267 15.785804 16.970198 20.090326 20.929072 -39.143434 test 15.78029 15.788283 16.969802 20.089628 20.928775 -39.14356 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -19.146923 -18.314462 -18.31438 0.476769 6.877921 8.567022 test -19.146697 -18.314829 -18.314137 0.475568 6.87681 8.556603 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.567997 12.928598 13.898544 15.836998 15.837535 17.110538 test 8.575259 12.93713 13.89844 15.832032 15.839983 17.11015 Eigenvalue Eigenvalue Energy Force Force Force Force Force benchmark 20.07372 20.860114 -1421.33684772 0.0 0.0 0.0 0.0 0.0 test 20.073068 20.859818 -1421.3368392 0.0 0.0 0.0 0.0 0.0 Force FreeEnergy Identity_Diff Identity_Diff Ion Ion PS_Energy benchmark 0.0 -1421.3371177 0.0 0.0 1.0 1.0 -145.3025 test 0.0 -1421.33711399 0.0 0.0 1.0 1.0 -145.3025 PS_Energy Pseudo Pseudo Species Species Spin Spin Spin benchmark -1271.3835 C Sc C Sc 0.999391 1.23 -0.23 test -1271.3835 C Sc C Sc 0.999588 1.23 -0.23 Total Total d d f f k k k k k k benchmark 4.66 10.34 0.0 1.66 0.0 0.0 0.5 0.5 0.0 0.469 0.469 0.0 test 4.66 10.34 0.0 1.66 0.0 0.0 0.5 0.5 0.0 0.469 0.469 0.0 k k k k k k k k k k k benchmark 0.438 0.438 0.0 0.406 0.406 0.0 0.375 0.375 0.0 0.344 0.344 test 0.438 0.438 0.0 0.406 0.406 0.0 0.375 0.375 0.0 0.344 0.344 k k k k k k k k k k k benchmark 0.0 0.312 0.312 0.0 0.281 0.281 0.0 0.25 0.25 0.0 0.219 test 0.0 0.312 0.312 0.0 0.281 0.281 0.0 0.25 0.25 0.0 0.219 k k k k k k k k k k k benchmark 0.219 0.0 0.188 0.188 0.0 0.156 0.156 0.0 0.125 0.125 0.0 test 0.219 0.0 0.188 0.188 0.0 0.156 0.156 0.0 0.125 0.125 0.0 k k k k k k k k k k k benchmark 0.094 0.094 0.0 0.062 0.062 0.0 0.031 0.031 0.0 0.0 0.0 test 0.094 0.094 0.0 0.062 0.062 0.0 0.031 0.031 0.0 0.0 0.0 k k k k k k k k k k k benchmark 0.0 0.045 0.0 0.0 0.091 0.0 0.0 0.136 0.0 0.0 0.182 test 0.0 0.045 0.0 0.0 0.091 0.0 0.0 0.136 0.0 0.0 0.182 k k k k k k k k k k k benchmark 0.0 0.0 0.227 0.0 0.0 0.273 0.0 0.0 0.318 0.0 0.0 test 0.0 0.0 0.227 0.0 0.0 0.273 0.0 0.0 0.318 0.0 0.0 k k k k k k k k k k k benchmark 0.364 0.0 0.0 0.409 0.0 0.0 0.455 0.0 0.0 0.5 0.0 test 0.364 0.0 0.0 0.409 0.0 0.0 0.455 0.0 0.0 0.5 0.0 k k k k k k k k k k k benchmark 0.0 0.5 0.5 0.0 0.469 0.469 0.0 0.438 0.438 0.0 0.406 test 0.0 0.5 0.5 0.0 0.469 0.469 0.0 0.438 0.438 0.0 0.406 k k k k k k k k k k k benchmark 0.406 0.0 0.375 0.375 0.0 0.344 0.344 0.0 0.312 0.312 0.0 test 0.406 0.0 0.375 0.375 0.0 0.344 0.344 0.0 0.312 0.312 0.0 k k k k k k k k k k k benchmark 0.281 0.281 0.0 0.25 0.25 0.0 0.219 0.219 0.0 0.188 0.188 test 0.281 0.281 0.0 0.25 0.25 0.0 0.219 0.219 0.0 0.188 0.188 k k k k k k k k k k k benchmark 0.0 0.156 0.156 0.0 0.125 0.125 0.0 0.094 0.094 0.0 0.062 test 0.0 0.156 0.156 0.0 0.125 0.125 0.0 0.094 0.094 0.0 0.062 k k k k k k k k k k k benchmark 0.062 0.0 0.031 0.031 0.0 0.0 0.0 0.0 0.045 0.0 0.0 test 0.062 0.0 0.031 0.031 0.0 0.0 0.0 0.0 0.045 0.0 0.0 k k k k k k k k k k k benchmark 0.091 0.0 0.0 0.136 0.0 0.0 0.182 0.0 0.0 0.227 0.0 test 0.091 0.0 0.0 0.136 0.0 0.0 0.182 0.0 0.0 0.227 0.0 k k k k k k k k k k k benchmark 0.0 0.273 0.0 0.0 0.318 0.0 0.0 0.364 0.0 0.0 0.409 test 0.0 0.273 0.0 0.0 0.318 0.0 0.0 0.364 0.0 0.0 0.409 k k k k k k k k p p s s benchmark 0.0 0.0 0.455 0.0 0.0 0.5 0.0 0.0 3.2 6.52 1.47 2.16 test 0.0 0.0 0.455 0.0 0.0 0.5 0.0 0.0 3.2 6.52 1.47 2.16 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-HSE-Phonon.param .param) 2> test.err.141216.inp=Si-HSE-Phonon.param >&2 && mv $(basename Si-HSE-Phonon.param .param).castep test.out.141216.inp=Si-HSE-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Phonon Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-HSE-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Phonon. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-HSE-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Phonon. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -214.36526467 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 -214.36516102 0.0 0.0 0.0 0.0 0.0 0.0 Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon benchmark 0.0 1.0 2.0 -101.3043 -0.026685 -0.026685 -0.026685 test 0.0 1.0 2.0 -101.3043 -0.026685 -0.026685 -0.026685 Phonon Phonon Phonon Pseudo Species Species Total Total d benchmark 571.258 571.258 571.258 Si Si Si 4.0 4.0 0.0 test 571.154 571.154 571.154 Si Si Si 4.0 4.0 0.0 d f f p p q q q s s benchmark 0.0 0.0 0.0 2.72 2.72 0.0 0.0 0.0 1.28 1.28 test 0.0 0.0 0.0 2.72 2.72 0.0 0.0 0.0 1.28 1.28 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-PBE0-Phonon.param .param) 2> test.err.141216.inp=Si-PBE0-Phonon.param >&2 && mv $(basename Si-PBE0-Phonon.param .param).castep test.out.141216.inp=Si-PBE0-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Phonon Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBE0-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Phonon. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBE0-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Phonon. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -215.0103851 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 -215.0102109 0.0 0.0 0.0 0.0 0.0 0.0 Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon benchmark 0.0 1.0 2.0 -101.3043 -0.026685 -0.026685 -0.026685 test 0.0 1.0 2.0 -101.3043 -0.026685 -0.026685 -0.026685 Phonon Phonon Phonon Pseudo Species Species Total Total d benchmark 571.906 571.906 571.906 Si Si Si 4.0 4.0 0.0 test 570.173 570.173 570.173 Si Si Si 4.0 4.0 0.0 d f f p p q q q s s benchmark 0.0 0.0 0.0 2.72 2.72 0.0 0.0 0.0 1.28 1.28 test 0.0 0.0 0.0 2.72 2.72 0.0 0.0 0.0 1.28 1.28 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename ScC-LDAU-Phonon.param .param) 2> test.err.141216.inp=ScC-LDAU-Phonon.param >&2 && mv $(basename ScC-LDAU-Phonon.param .param).castep test.out.141216.inp=ScC-LDAU-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Phonon Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=ScC-LDAU-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Phonon. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=ScC-LDAU-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Phonon. Passed. AbsSpin Charge Charge Energy Force Force Force Force Force benchmark 1.28911 -0.66 0.66 -1421.33682134 0.0 0.0 0.0 0.0 0.0 test 1.28546 -0.66 0.66 -1421.33681065 0.0 0.0 0.0 0.0 0.0 Force FreeEnergy Identity_Diff Identity_Diff Ion Ion PS_Energy benchmark 0.0 -1421.33709742 0.0 0.0 1.0 1.0 -145.3025 test 0.0 -1421.33709041 0.0 0.0 1.0 1.0 -145.3025 PS_Energy Phonon Phonon Phonon Phonon Phonon Phonon benchmark -1271.3835 -0.033205 -0.023289 -0.023289 281.93 286.466 286.466 test -1271.3835 -0.033217 -0.023461 -0.023461 284.168 284.168 284.646 Pseudo Pseudo Species Species Spin Spin Spin Total Total benchmark C Sc C Sc 0.999612 1.22 -0.22 4.66 10.34 test C Sc C Sc 0.999719 1.22 -0.22 4.66 10.34 d d f f p p q q q s s benchmark 0.0 1.66 0.0 0.0 3.2 6.52 0.0 0.0 0.0 1.47 2.16 test 0.0 1.66 0.0 0.0 3.2 6.52 0.0 0.0 0.0 1.47 2.16 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-sX-Phonon.param .param) 2> test.err.141216.inp=Si-sX-Phonon.param >&2 && mv $(basename Si-sX-Phonon.param .param).castep test.out.141216.inp=Si-sX-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Phonon Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-sX-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Phonon. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-sX-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Phonon. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -214.39980594 0.0 0.0 -0.0 -0.0 0.0 0.0 test 0.0 0.0 -214.39984514 0.0 0.0 0.0 0.0 0.0 0.0 Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon benchmark 0.0 1.0 2.0 -101.3043 -0.026685 -0.026685 -0.026685 test 0.0 1.0 2.0 -101.3043 -0.026685 -0.026685 -0.026685 Phonon Phonon Phonon Pseudo Species Species Total Total d benchmark 554.93 554.93 554.93 Si Si Si 4.0 4.0 0.0 test 555.339 555.339 555.339 Si Si Si 4.0 4.0 0.0 d f f p p q q q s s benchmark 0.0 0.0 0.0 2.71 2.71 0.0 0.0 0.0 1.29 1.29 test 0.0 0.0 0.0 2.71 2.71 0.0 0.0 0.0 1.29 1.29 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-HF-Phonon.param .param) 2> test.err.141216.inp=Si-HF-Phonon.param >&2 && mv $(basename Si-HF-Phonon.param .param).castep test.out.141216.inp=Si-HF-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Phonon Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-HF-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Phonon. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-HF-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Phonon. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -208.19168466 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 -208.19269111 0.0 0.0 0.0 0.0 0.0 0.0 Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon benchmark 0.0 1.0 2.0 -101.3043 -0.026685 -0.026685 -0.026685 test 0.0 1.0 2.0 -101.3043 -0.026685 -0.026685 -0.026685 Phonon Phonon Phonon Pseudo Species Species Total Total d benchmark 704.235 704.235 704.235 Si Si Si 4.0 4.0 0.0 test 702.238 702.238 702.238 Si Si Si 4.0 4.0 0.0 d f f p p q q q s s benchmark 0.0 0.0 0.0 2.75 2.75 0.0 0.0 0.0 1.25 1.25 test 0.0 0.0 0.0 2.75 2.75 0.0 0.0 0.0 1.25 1.25 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-B3LYP-Phonon.param .param) 2> test.err.141216.inp=Si-B3LYP-Phonon.param >&2 && mv $(basename Si-B3LYP-Phonon.param .param).castep test.out.141216.inp=Si-B3LYP-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Phonon Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-B3LYP-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Phonon. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-B3LYP-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Phonon. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -213.31829794 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 -213.31820008 -0.0 0.0 0.0 0.0 0.0 -0.0 Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon benchmark 0.0 1.0 2.0 -101.3043 -0.026685 -0.026685 -0.026685 test 0.0 1.0 2.0 -101.3043 -0.026685 -0.026685 -0.026685 Phonon Phonon Phonon Pseudo Species Species Total Total d benchmark 550.414 550.414 550.414 Si Si Si 4.0 4.0 0.0 test 550.183 550.183 550.183 Si Si Si 4.0 4.0 0.0 d f f p p q q q s s benchmark 0.0 0.0 0.0 2.71 2.71 0.0 0.0 0.0 1.29 1.29 test 0.0 0.0 0.0 2.71 2.71 0.0 0.0 0.0 1.29 1.29 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-B3LYP-stress.param .param) 2> test.err.141216.inp=Si-B3LYP-stress.param >&2 && mv $(basename Si-B3LYP-stress.param .param).castep test.out.141216.inp=Si-B3LYP-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-B3LYP-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-B3LYP-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. Passed. Charge Charge Energy Energy Energy Force benchmark 0.0 0.0 -212.86939996 -213.07506268 -213.22565144 -0.21394 test 0.0 0.0 -212.86940006 -213.07506269 -213.22565144 -0.21394 Force Force Force Force Force Identity_Diff Ion Ion benchmark -1.6616 -1.6616 0.21394 1.6616 1.6616 0.0 1.0 2.0 test -1.6616 -1.6616 0.21394 1.6616 1.6616 0.0 1.0 2.0 PS_Energy Pseudo Species Species Stress Stress Stress Stress benchmark -101.3043 Si Si Si 65.1961 2.75317 2.75317 66.1205 test -101.3043 Si Si Si 65.1961 2.75317 2.75317 66.1205 Stress Stress Total Total d d dEtot/dlogE f f p p s benchmark 6.67279 66.1205 4.0 4.0 0.0 0.0 -3.926338 0.0 0.0 2.71 2.71 1.29 test 6.67278 66.1205 4.0 4.0 0.0 0.0 -3.926336 0.0 0.0 2.71 2.71 1.29 s benchmark 1.29 test 1.29 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-sX-stress-spin.param .param) 2> test.err.141216.inp=Si-sX-stress-spin.param >&2 && mv $(basename Si-sX-stress-spin.param .param).castep test.out.141216.inp=Si-sX-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-sX-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-sX-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. Passed. AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy benchmark 6.7e-05 2.2e-05 5e-06 0.0 0.0 -213.95891788 -214.15693243 test 4e-05 7e-06 1e-06 0.0 0.0 -213.95891778 -214.15693243 Energy Force Force Force Force Force Force benchmark -214.30361849 -0.24612 -1.73299 -1.73299 0.24612 1.73299 1.73299 test -214.30361849 -0.24612 -1.73299 -1.73299 0.24612 1.73299 1.73299 Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin Spin benchmark 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 0.0 0.0 test 0.0 1.0 2.0 -101.3043 Si Si Si 0.0 0.0 0.0 Spin Spin Stress Stress Stress Stress Stress Stress Total benchmark 0.0 0.0 -4.25715 3.08331 3.08331 -3.15967 7.39327 -3.15967 4.0 test 0.0 0.0 -4.25716 3.08331 3.08331 -3.15968 7.39327 -3.15968 4.0 Total d d dEtot/dlogE f f p p s s benchmark 4.0 0.0 0.0 -3.797804 0.0 0.0 2.71 2.71 1.29 1.29 test 4.0 0.0 0.0 -3.797805 0.0 0.0 2.71 2.71 1.29 1.29 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-HSE-stress.param .param) 2> test.err.141216.inp=Si-HSE-stress.param >&2 && mv $(basename Si-HSE-stress.param .param).castep test.out.141216.inp=Si-HSE-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-HSE-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-HSE-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. Passed. Charge Charge Energy Energy Energy Force benchmark 0.0 0.0 -213.86312575 -214.06450844 -214.21145276 -0.18905 test 0.0 0.0 -213.86312935 -214.06451265 -214.21145696 -0.18905 Force Force Force Force Force Identity_Diff Ion Ion benchmark -1.6547 -1.6547 0.18905 1.6547 1.6547 0.0 1.0 2.0 test -1.6547 -1.6547 0.18905 1.6547 1.6547 0.0 1.0 2.0 PS_Energy Pseudo Species Species Stress Stress Stress benchmark -101.3043 Si Si Si -0.389235 3.26752 3.26752 test -101.3043 Si Si Si -0.389255 3.26752 3.26752 Stress Stress Stress Total Total d d dEtot/dlogE f f benchmark 0.562535 7.85178 0.562535 4.0 4.0 0.0 0.0 -3.83937 0.0 0.0 test 0.562515 7.85178 0.562515 4.0 4.0 0.0 0.0 -3.839376 0.0 0.0 p p s s benchmark 2.71 2.71 1.29 1.29 test 2.71 2.71 1.29 1.29 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-sX-stress.param .param) 2> test.err.141216.inp=Si-sX-stress.param >&2 && mv $(basename Si-sX-stress.param .param).castep test.out.141216.inp=Si-sX-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-sX-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-sX-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. Passed. Charge Charge Energy Energy Energy Force benchmark 0.0 0.0 -213.95891781 -214.15693243 -214.30361849 -0.24612 test 0.0 0.0 -213.95891796 -214.15693244 -214.30361849 -0.24612 Force Force Force Force Force Identity_Diff Ion Ion benchmark -1.73299 -1.73299 0.24612 1.73299 1.73299 0.0 1.0 2.0 test -1.73299 -1.73299 0.24612 1.73299 1.73299 0.0 1.0 2.0 PS_Energy Pseudo Species Species Stress Stress Stress Stress benchmark -101.3043 Si Si Si -4.25715 3.08331 3.08331 -3.15968 test -101.3043 Si Si Si -4.25715 3.0833 3.0833 -3.15967 Stress Stress Total Total d d dEtot/dlogE f f p p benchmark 7.39328 -3.15968 4.0 4.0 0.0 0.0 -3.797805 0.0 0.0 2.71 2.71 test 7.39329 -3.15967 4.0 4.0 0.0 0.0 -3.797803 0.0 0.0 2.71 2.71 s s benchmark 1.29 1.29 test 1.29 1.29 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-HSE-stress-spin.param .param) 2> test.err.141216.inp=Si-HSE-stress-spin.param >&2 && mv $(basename Si-HSE-stress-spin.param .param).castep test.out.141216.inp=Si-HSE-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-HSE-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-HSE-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. Passed. AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy benchmark 0.001733 0.000404 2.7e-05 0.0 0.0 -213.86312509 -214.06450832 test 0.000192 4.6e-05 4e-06 0.0 0.0 -213.86312917 -214.06451263 Energy Force Force Force Force Force Force benchmark -214.21145276 -0.18905 -1.6547 -1.6547 0.18905 1.6547 1.6547 test -214.21145696 -0.18905 -1.6547 -1.6547 0.18905 1.6547 1.6547 Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin Spin benchmark 0.0 1.0 2.0 -101.3043 Si Si Si 0.0 -0.0 0.0 test 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 -0.0 -0.0 Spin Spin Stress Stress Stress Stress Stress Stress benchmark 0.0 0.0 -0.389217 3.26763 3.26763 0.562504 7.85167 0.562504 test -0.0 -0.0 -0.38926 3.26752 3.26752 0.562509 7.85177 0.562509 Total Total d d dEtot/dlogE f f p p s s benchmark 4.0 4.0 0.0 0.0 -3.839377 0.0 0.0 2.71 2.71 1.29 1.29 test 4.0 4.0 0.0 0.0 -3.839379 0.0 0.0 2.71 2.71 1.29 1.29 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename ScC-LDAU-stress.param .param) 2> test.err.141216.inp=ScC-LDAU-stress.param >&2 && mv $(basename ScC-LDAU-stress.param .param).castep test.out.141216.inp=ScC-LDAU-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=ScC-LDAU-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=ScC-LDAU-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. Passed. AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy benchmark 1.26384 1.28607 1.29042 -0.66 0.66 -1421.06884208 -1421.29433613 test 1.26385 1.28607 1.29042 -0.66 0.66 -1421.06884189 -1421.29433607 Energy Force Force Force Force Force Force FreeEnergy benchmark -1421.33684502 0.0 0.0 0.0 0.0 0.0 0.0 -1421.06914908 test -1421.33684501 0.0 0.0 0.0 0.0 0.0 0.0 -1421.06914886 FreeEnergy FreeEnergy Identity_Diff Identity_Diff Ion Ion benchmark -1421.29462127 -1421.33711771 0.0 0.0 1.0 1.0 test -1421.29462124 -1421.3371177 0.0 0.0 1.0 1.0 PS_Energy PS_Energy Pseudo Pseudo Species Species Spin Spin benchmark -145.3025 -1271.3835 C Sc C Sc 0.999413 0.999461 test -145.3025 -1271.3835 C Sc C Sc 0.99937 0.999461 Spin Spin Spin Stress Stress Stress Stress benchmark 0.999483 1.23 -0.23 -1.09852 0.0 0.0 -1.09852 test 0.999483 1.23 -0.23 -1.09874 0.0 0.0 -1.09874 Stress Stress Total Total d d dEtot/dlogE f f p p benchmark -0.0 -1.08478 4.66 10.34 0.0 1.66 -4.494692 0.0 0.0 3.2 6.52 test -0.0 -1.08432 4.66 10.34 0.0 1.66 -4.494695 0.0 0.0 3.2 6.52 s s benchmark 1.47 2.16 test 1.47 2.16 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-PBE0-stress-spin.param .param) 2> test.err.141216.inp=Si-PBE0-stress-spin.param >&2 && mv $(basename Si-PBE0-stress-spin.param .param).castep test.out.141216.inp=Si-PBE0-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBE0-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBE0-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. Passed. AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy benchmark 0.000629 0.00015 1.2e-05 0.0 0.0 -214.61946804 -214.82059643 test 0.000237 5.7e-05 4e-06 0.0 0.0 -214.61946805 -214.82059645 Energy Force Force Force Force Force Force benchmark -214.96712844 -0.20276 -1.66487 -1.66487 0.20276 1.66487 1.66487 test -214.96712844 -0.20276 -1.66487 -1.66487 0.20276 1.66487 1.66487 Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin Spin benchmark 0.0 1.0 2.0 -101.3043 Si Si Si 0.0 -0.0 0.0 test 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 -0.0 0.0 Spin Spin Stress Stress Stress Stress Stress Stress Total Total benchmark -0.0 -0.0 93.3822 1.85829 1.85829 94.3616 6.55429 94.3616 4.0 4.0 test 0.0 0.0 93.3822 1.85829 1.85829 94.3616 6.55429 94.3616 4.0 4.0 d d dEtot/dlogE f f p p s s benchmark 0.0 0.0 -3.832186 0.0 0.0 2.71 2.71 1.29 1.29 test 0.0 0.0 -3.832186 0.0 0.0 2.71 2.71 1.29 1.29 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-HF-stress-spin.param .param) 2> test.err.141216.inp=Si-HF-stress-spin.param >&2 && mv $(basename Si-HF-stress-spin.param .param).castep test.out.141216.inp=Si-HF-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-HF-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-HF-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. Passed. AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy benchmark 0.000368 0.00013 3.4e-05 0.0 0.0 -208.10798102 -208.2999115 test 0.000496 0.000184 5.1e-05 0.0 0.0 -208.10798206 -208.29991157 Energy Force Force Force Force Force Force benchmark -208.44566334 -0.36317 -2.05855 -2.05855 0.36317 2.05855 2.05855 test -208.44566334 -0.36316 -2.05854 -2.05854 0.36316 2.05854 2.05854 Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin Spin benchmark 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 -0.0 -0.0 test 0.0 1.0 2.0 -101.3043 Si Si Si 0.0 -0.0 0.0 Spin Spin Stress Stress Stress Stress Stress Stress Total Total benchmark -0.0 -0.0 363.133 2.59831 2.59831 364.922 7.42938 364.922 4.0 4.0 test -0.0 -0.0 363.133 2.59836 2.59836 364.922 7.42941 364.922 4.0 4.0 d d dEtot/dlogE f f p p s s benchmark 0.0 0.0 -3.717905 0.0 0.0 2.73 2.73 1.27 1.27 test 0.0 0.0 -3.717893 0.0 0.0 2.73 2.73 1.27 1.27 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-PBE0-stress.param .param) 2> test.err.141216.inp=Si-PBE0-stress.param >&2 && mv $(basename Si-PBE0-stress.param .param).castep test.out.141216.inp=Si-PBE0-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBE0-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBE0-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. Passed. Charge Charge Energy Energy Energy Force benchmark 0.0 0.0 -214.61946947 -214.82059644 -214.96712844 -0.20276 test 0.0 0.0 -214.6194679 -214.82059644 -214.96712844 -0.20276 Force Force Force Force Force Identity_Diff Ion Ion benchmark -1.66487 -1.66487 0.20276 1.66487 1.66487 0.0 1.0 2.0 test -1.66487 -1.66487 0.20276 1.66487 1.66487 0.0 1.0 2.0 PS_Energy Pseudo Species Species Stress Stress Stress Stress benchmark -101.3043 Si Si Si 93.3823 1.85829 1.85829 94.3617 test -101.3043 Si Si Si 93.3822 1.85829 1.85829 94.3616 Stress Stress Total Total d d dEtot/dlogE f f p p s benchmark 6.55429 94.3617 4.0 4.0 0.0 0.0 -3.83217 0.0 0.0 2.71 2.71 1.29 test 6.55429 94.3616 4.0 4.0 0.0 0.0 -3.832188 0.0 0.0 2.71 2.71 1.29 s benchmark 1.29 test 1.29 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-B3LYP-stress-spin.param .param) 2> test.err.141216.inp=Si-B3LYP-stress-spin.param >&2 && mv $(basename Si-B3LYP-stress-spin.param .param).castep test.out.141216.inp=Si-B3LYP-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-B3LYP-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-B3LYP-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. Passed. AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy benchmark 1.9e-05 1e-06 0.0 0.0 0.0 -212.86940003 -213.07506269 test 0.00027 9e-06 1e-06 0.0 0.0 -212.86939999 -213.07506269 Energy Force Force Force Force Force Force benchmark -213.22565144 -0.21394 -1.6616 -1.6616 0.21394 1.6616 1.6616 test -213.22565144 -0.21394 -1.6616 -1.6616 0.21394 1.6616 1.6616 Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin Spin benchmark 0.0 1.0 2.0 -101.3043 Si Si Si 0.0 -0.0 0.0 test 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 -0.0 -0.0 Spin Spin Stress Stress Stress Stress Stress Stress Total Total benchmark -0.0 -0.0 65.1961 2.75317 2.75317 66.1205 6.67278 66.1205 4.0 4.0 test -0.0 -0.0 65.1961 2.75317 2.75317 66.1205 6.67278 66.1205 4.0 4.0 d d dEtot/dlogE f f p p s s benchmark 0.0 0.0 -3.926337 0.0 0.0 2.71 2.71 1.29 1.29 test 0.0 0.0 -3.926337 0.0 0.0 2.71 2.71 1.29 1.29 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-HF-stress.param .param) 2> test.err.141216.inp=Si-HF-stress.param >&2 && mv $(basename Si-HF-stress.param .param).castep test.out.141216.inp=Si-HF-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-HF-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-HF-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. Passed. Charge Charge Energy Energy Energy Force benchmark 0.0 0.0 -208.10798229 -208.29991154 -208.44566334 -0.36316 test 0.0 0.0 -208.10798198 -208.29991151 -208.44566334 -0.36316 Force Force Force Force Force Identity_Diff Ion Ion benchmark -2.05854 -2.05854 0.36316 2.05854 2.05854 0.0 1.0 2.0 test -2.05854 -2.05854 0.36316 2.05854 2.05854 0.0 1.0 2.0 PS_Energy Pseudo Species Species Stress Stress Stress Stress benchmark -101.3043 Si Si Si 363.133 2.59836 2.59836 364.922 test -101.3043 Si Si Si 363.133 2.59835 2.59835 364.922 Stress Stress Total Total d d dEtot/dlogE f f p p s benchmark 7.42941 364.922 4.0 4.0 0.0 0.0 -3.717891 0.0 0.0 2.73 2.73 1.27 test 7.42941 364.922 4.0 4.0 0.0 0.0 -3.717894 0.0 0.0 2.73 2.73 1.27 s benchmark 1.27 test 1.27 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-LDA.param .param) 2> test.err.141216.inp=Si-LDA.param >&2 && mv $(basename Si-LDA.param .param).castep test.out.141216.inp=Si-LDA.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-LDA.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-LDA.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. Passed. Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.0 0.0 -6.912081 -6.912078 -3.435158 -3.435157 4.882574 test 0.0 0.0 -6.912081 -6.912078 -3.435158 -3.435157 4.882574 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.882576 5.704308 5.704317 11.426542 11.426546 13.856604 test 4.882576 5.704308 5.704316 11.426542 11.426546 13.856604 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.856607 17.340215 17.340219 19.185017 19.185023 20.082555 test 13.856607 17.340215 17.340219 19.185018 19.185023 20.082555 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.082565 21.667922 21.667928 24.679422 24.679422 28.490095 test 20.082565 21.667922 21.667927 24.679422 24.679423 28.490087 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -7.924162 -6.159462 -3.551829 -2.324527 3.95527 4.274273 test -7.924162 -6.159462 -3.551829 -2.324527 3.95527 4.274273 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 6.808728 7.176418 8.301357 12.113158 12.683595 14.053993 test 6.808728 7.176418 8.301357 12.113158 12.683595 14.053994 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.019896 17.742245 18.317612 19.213116 19.754268 21.754626 test 17.019896 17.742245 18.317612 19.213116 19.754268 21.754626 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.494703 22.842129 24.059961 26.644684 26.68885 -8.684215 test 22.494702 22.842129 24.059961 26.644684 26.68885 -8.684215 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -6.294581 -2.090245 -1.197215 3.356517 3.691923 5.133212 test -6.294581 -2.090245 -1.197215 3.356517 3.691923 5.133212 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.524721 9.041268 10.844152 12.120837 12.75592 14.93039 test 8.524721 9.041268 10.844152 12.120838 12.75592 14.93039 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 15.037074 19.880275 20.365746 22.06167 22.193137 22.627435 test 15.037074 19.880275 20.365746 22.06167 22.193137 22.627435 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.896529 26.105497 26.145807 27.560635 -8.873534 -6.441414 test 23.896529 26.105497 26.145807 27.560636 -8.873535 -6.441414 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.741703 -0.741703 2.398889 3.925277 3.925277 8.097766 test -0.741703 -0.741703 2.398889 3.925277 3.925277 8.097767 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.742735 11.902071 11.902071 12.028667 12.028667 13.388037 test 11.742736 11.902071 11.902071 12.028667 12.028667 13.388037 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.692244 20.832463 22.90884 22.90884 23.280413 23.280413 test 20.692245 20.832463 22.908841 22.908841 23.280413 23.280413 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.902639 28.253426 28.253456 -9.535893 -5.379485 -0.625323 test 26.902638 28.253424 28.253425 -9.535893 -5.379485 -0.625324 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.625323 2.573178 4.048059 4.048059 8.239166 9.51902 test -0.625324 2.573178 4.048059 4.048059 8.239167 9.519019 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.51902 10.206017 14.236666 14.918566 14.918566 18.02347 test 9.519019 10.206017 14.236667 14.918566 14.918566 18.02347 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.50885 19.50885 23.347287 25.299143 26.310114 26.310115 test 19.50885 19.50885 23.347288 25.299143 26.310114 26.310114 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.936042 27.936042 -10.441879 -3.372821 -0.284509 -0.284509 test 27.936042 27.936042 -10.44188 -3.372821 -0.284509 -0.284509 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.696142 4.058414 4.058414 7.435663 8.106723 8.106723 test 2.696142 4.058414 4.058414 7.435663 8.106723 8.106723 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.465018 12.311937 15.637062 15.637062 18.897084 18.897084 test 9.465019 12.311937 15.637062 15.637062 18.897084 18.897084 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 18.956227 20.427917 26.604842 26.604842 27.429378 27.429378 test 18.956228 20.427918 26.604842 26.604842 27.429377 27.429378 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 29.657743 -11.034159 -1.054294 0.206897 0.206897 3.11916 test 29.657743 -11.034159 -1.054295 0.206897 0.206897 3.11916 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.506118 3.506118 5.372352 8.21162 8.21162 9.215387 test 3.506117 3.506117 5.372352 8.21162 8.21162 9.215388 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.243307 13.141116 13.141116 16.984498 22.480053 22.480053 test 11.243307 13.141116 13.141116 16.9845 22.480052 22.480053 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.519989 26.287579 26.287579 27.063513 27.063513 28.687425 test 22.519989 26.287579 26.287579 27.063512 27.063512 28.687425 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -11.149514 0.526533 0.526533 0.526533 3.067986 3.067986 test -11.149515 0.526533 0.526533 0.526533 3.067986 3.067986 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.067986 4.160985 8.57903 8.792712 8.792712 11.860447 test 3.067986 4.160985 8.579031 8.792712 8.792712 11.860447 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.860447 11.860447 15.652991 25.593201 25.593201 25.593201 test 11.860447 11.860447 15.652992 25.5932 25.5932 25.5932 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.00173 26.00173 26.00173 27.03386 27.03386 -10.994426 test 26.00173 26.00173 26.00173 27.03386 27.03386 -10.994427 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.746335 -0.330007 -0.330007 2.549481 4.241794 4.241794 test -0.746335 -0.330007 -0.330007 2.549481 4.241794 4.241794 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.079006 7.383247 9.103165 9.483571 12.337407 12.337407 test 5.079006 7.383247 9.103165 9.483572 12.337407 12.337407 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.904259 17.654337 21.777473 21.777473 23.703376 23.724069 test 12.90426 17.654339 21.777472 21.777472 23.703375 23.724069 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.510348 27.760546 27.760546 28.600292 -10.206983 -2.858168 test 25.510347 27.760546 27.760546 28.600292 -10.206983 -2.858169 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -1.441689 -1.441689 1.692553 3.785785 6.340764 6.340764 test -1.441689 -1.441689 1.692553 3.785785 6.340763 6.340763 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.765371 10.038214 11.742659 13.828359 13.828359 14.532976 test 8.765371 10.038213 11.74266 13.828359 13.828359 14.532977 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 18.219097 18.219097 19.91159 21.239552 22.012457 26.620821 test 18.219097 18.219097 19.91159 21.239552 22.012458 26.620821 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 28.374168 28.528317 28.528317 -8.882319 -5.037754 -2.173474 test 28.374169 28.528317 28.528317 -8.882319 -5.037755 -2.173475 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.173474 1.220049 2.186035 8.723667 8.723667 11.285464 test -2.173475 1.220049 2.186035 8.723667 8.723667 11.285464 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.7088 13.792591 14.304411 14.304411 16.603992 16.88642 test 11.7088 13.792591 14.30441 14.30441 16.603992 16.886421 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.253395 17.253395 19.905453 24.611174 25.126651 25.126651 test 17.253396 17.253396 19.905453 24.611175 25.126651 25.126651 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.420555 26.490978 -7.121752 -7.12175 -2.424966 -2.424966 test 25.420555 26.490978 -7.121752 -7.12175 -2.424967 -2.424967 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 1.340664 1.340668 10.520816 10.520816 12.397296 12.397296 test 1.340665 1.340668 10.520815 10.520815 12.397296 12.397296 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.369228 13.369235 13.855444 13.855445 20.108651 20.108651 test 13.369228 13.369235 13.855444 13.855444 20.108652 20.108652 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.370207 20.370207 21.046106 21.046106 22.147816 22.147826 test 20.370207 20.370207 21.046106 21.046106 22.147816 22.147826 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.959603 -7.006312 -7.006309 -2.98693 -2.986929 2.614633 test 27.959602 -7.006312 -7.006309 -2.98693 -2.986929 2.614634 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.614636 8.526901 8.526905 11.491717 11.49172 13.725402 test 2.614636 8.526901 8.526904 11.491717 11.49172 13.725402 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.725405 16.632335 16.632341 18.380954 18.380954 19.853436 test 13.725405 16.632335 16.632341 18.380954 18.380954 19.853436 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.853441 22.913112 22.913113 23.912336 23.912341 25.618078 test 19.853441 22.913112 22.913113 23.912336 23.912341 25.61808 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -6.912081 -6.912078 -3.435158 -3.435157 4.882574 4.882576 test -6.912081 -6.912078 -3.435158 -3.435157 4.882574 4.882576 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.704308 5.704317 11.426542 11.426546 13.856604 13.856607 test 5.704308 5.704316 11.426542 11.426546 13.856604 13.856607 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.340215 17.340219 19.185017 19.185023 20.082555 20.082565 test 17.340215 17.340219 19.185018 19.185023 20.082555 20.082565 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.667922 21.667928 24.679422 24.679422 28.490091 -7.307582 test 21.667922 21.667927 24.679422 24.679423 28.49009 -7.307582 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -6.545931 -3.773307 -2.652651 2.983592 4.889175 6.857227 test -6.545931 -3.773307 -2.652651 2.983592 4.889175 6.857227 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 7.145816 10.110649 11.212347 13.909666 15.133682 16.531292 test 7.145816 10.110648 11.212347 13.909666 15.133682 16.531293 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.452445 18.468849 18.749035 20.213978 20.645859 21.414237 test 17.452445 18.468849 18.749035 20.213978 20.645859 21.414236 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.56082 23.893609 24.930571 26.728875 -7.516599 -6.496144 test 23.56082 23.893609 24.930571 26.728871 -7.5166 -6.496144 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.89076 -1.989744 1.873825 4.774299 8.031476 8.758114 test -3.890761 -1.989745 1.873825 4.774299 8.031475 8.758114 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.87545 9.562823 14.920766 16.322144 16.516519 16.615135 test 8.875449 9.562823 14.920766 16.322144 16.516519 16.615135 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 16.763952 18.290583 21.090935 21.122056 22.314771 22.52735 test 16.763952 18.290583 21.090934 21.122057 22.314772 22.52735 Eigenvalue Eigenvalue Eigenvalue Energy Force Force Force Force benchmark 23.620042 24.403253 26.454792 -214.45847244 0.0 0.0 0.0 0.0 test 23.620042 24.403253 26.454792 -214.45847244 0.0 0.0 -0.0 -0.0 Force Force FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo benchmark 0.0 0.0 -214.45847244 0.0 1.0 2.0 -101.3043 Si test 0.0 0.0 -214.45847244 0.0 1.0 2.0 -101.3043 Si Species Species Total Total d d f f k k k k benchmark Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 test Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 k k k k k k k k k k k benchmark 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 test 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 k k k k k k k k k k k benchmark 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 test 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 k k k k k k k k k k k benchmark 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 test 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 k k k k k k k k k k k p benchmark 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 2.7 test 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 2.7 p s s benchmark 2.7 1.3 1.3 test 2.7 1.3 1.3 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-RPBE.param .param) 2> test.err.141216.inp=Si-RPBE.param >&2 && mv $(basename Si-RPBE.param .param).castep test.out.141216.inp=Si-RPBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-RPBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-RPBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. Passed. Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.0 0.0 -6.883142 -6.882836 -3.306946 -3.306912 5.115792 test 0.0 0.0 -6.883142 -6.882837 -3.306947 -3.306912 5.115792 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.11588 5.795809 5.796284 11.492538 11.492664 13.974883 test 5.11588 5.795808 5.796283 11.492537 11.492664 13.974882 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.975123 17.708818 17.708947 19.619054 19.619424 20.114323 test 13.975123 17.708818 17.708947 19.619054 19.619424 20.114322 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.114697 21.685084 21.685094 24.986839 24.986901 28.813462 test 20.114697 21.685084 21.685094 24.986839 24.986901 28.813598 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -7.887847 -6.103312 -3.433658 -2.241909 4.177291 4.41108 test -7.887847 -6.103312 -3.433658 -2.24191 4.17729 4.41108 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 6.977706 7.278739 8.403903 12.196217 12.833432 14.483417 test 6.977706 7.278738 8.403903 12.196216 12.833432 14.483417 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.082702 17.952103 18.510923 19.418349 20.014313 21.906231 test 17.082702 17.952102 18.510922 19.418349 20.014313 21.906231 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.614359 23.101691 24.336779 26.950083 27.056273 -8.645596 test 22.614359 23.101691 24.336779 26.950083 27.056273 -8.645597 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -6.188158 -2.031662 -1.168204 3.492984 3.879048 5.227902 test -6.188158 -2.031663 -1.168205 3.492984 3.879047 5.227902 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.744439 9.236894 11.115989 12.298755 12.956397 15.021846 test 8.744439 9.236894 11.115989 12.298755 12.956396 15.021845 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 15.192935 20.248344 20.595428 22.288395 22.423375 22.696861 test 15.192935 20.248344 20.595428 22.288395 22.423375 22.696861 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 24.005344 26.395886 26.414254 27.899881 -8.832488 -6.321695 test 24.005344 26.395886 26.414254 27.899882 -8.832489 -6.321695 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.733359 -0.733359 2.556661 4.043834 4.043834 8.59732 test -0.733359 -0.733359 2.556661 4.043833 4.043833 8.59732 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.982112 11.982112 12.084133 12.149403 12.149403 13.562207 test 11.982111 11.982111 12.084133 12.149403 12.149403 13.562207 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.032833 21.096155 23.204376 23.204376 23.376233 23.376234 test 21.032833 21.096155 23.204377 23.204377 23.376233 23.376233 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.41419 28.386479 28.386479 -9.472528 -5.28595 -0.616116 test 27.41419 28.386479 28.386481 -9.472528 -5.28595 -0.616116 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.616116 2.727914 4.151355 4.151355 8.666887 9.64531 test -0.616116 2.727913 4.151355 4.151355 8.666887 9.64531 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.64531 10.538267 14.53443 14.99014 14.99014 18.285846 test 9.64531 10.538266 14.53443 14.990139 14.990139 18.285846 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.772867 19.772867 23.994617 25.561465 26.370387 26.370387 test 19.772867 19.772867 23.994618 25.561465 26.370387 26.370387 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 28.069282 28.069282 -10.362988 -3.310444 -0.274336 -0.274336 test 28.069282 28.069282 -10.362989 -3.310444 -0.274336 -0.274336 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.83387 4.121705 4.121705 7.579088 8.260994 8.260994 test 2.83387 4.121704 4.121704 7.579087 8.260994 8.260994 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 10.003261 12.752045 15.814182 15.814182 19.088075 19.088075 test 10.003261 12.752046 15.814182 15.814182 19.088075 19.088075 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.243414 21.037926 26.659903 26.659904 27.586061 27.586061 test 19.243413 21.037926 26.659903 26.659903 27.586061 27.586061 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 29.892543 -10.948 -1.022213 0.214427 0.214427 3.214914 test 29.892543 -10.948 -1.022213 0.214426 0.214426 3.214913 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.554523 3.554523 5.453039 8.34115 8.34115 9.823669 test 3.554522 3.554522 5.453039 8.34115 8.34115 9.823669 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.684173 13.42475 13.42475 17.714595 22.628114 22.628114 test 11.684174 13.42475 13.42475 17.714596 22.628114 22.628114 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.745467 26.372297 26.372297 27.212152 27.212152 28.887248 test 22.745467 26.372297 26.372297 27.212152 27.212152 28.887248 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -11.058167 0.528642 0.528642 0.528642 3.12253 3.12253 test -11.058168 0.528642 0.528642 0.528642 3.12253 3.12253 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.12253 4.248049 8.855851 8.855851 9.255824 12.220677 test 3.12253 4.248049 8.85585 8.85585 9.255824 12.220678 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.220677 12.220677 16.483894 25.751252 25.751252 25.751252 test 12.220678 12.220678 16.483894 25.751252 25.751252 25.751252 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.236587 26.236587 26.236587 27.020536 27.020536 -10.909818 test 26.236587 26.236587 26.236587 27.020535 27.020535 -10.909819 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.73648 -0.306846 -0.306846 2.67165 4.278007 4.278007 test -0.736481 -0.306847 -0.306847 2.671649 4.278006 4.278006 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.175035 7.565204 9.165854 10.084011 12.681748 12.681748 test 5.175035 7.565203 9.165854 10.084011 12.681748 12.681748 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.284017 18.308806 21.97176 21.97176 23.72232 23.884972 test 13.284017 18.308806 21.97176 21.97176 23.72232 23.884971 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.690331 27.930414 27.930415 28.671966 -10.131191 -2.846381 test 25.690331 27.930414 27.930414 28.671966 -10.131191 -2.846381 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -1.402865 -1.402865 1.896029 4.034274 6.370759 6.370759 test -1.402865 -1.402865 1.896029 4.034273 6.370758 6.370758 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.882777 10.099061 12.247902 14.102929 14.102929 14.987942 test 8.882776 10.09906 12.247902 14.102929 14.102929 14.987942 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 18.455734 18.455734 19.945942 21.423912 22.399353 26.895653 test 18.455734 18.455734 19.945942 21.423911 22.399352 26.895653 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 28.569919 28.641241 28.641241 -8.81804 -5.014084 -2.126905 test 28.569919 28.641241 28.641241 -8.81804 -5.014085 -2.126905 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.126905 1.470529 2.473255 8.751896 8.751896 11.423058 test -2.126905 1.470529 2.473254 8.751896 8.751896 11.423058 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.764871 14.169061 14.365498 14.365498 16.648244 17.338995 test 11.764871 14.169061 14.365497 14.365497 16.648244 17.338995 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.668318 17.668318 20.152947 24.993918 25.381406 25.381407 test 17.668319 17.668319 20.152947 24.993917 25.381406 25.381406 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.589895 26.816258 -7.077165 -7.076888 -2.375943 -2.375943 test 25.589895 26.816257 -7.077166 -7.076889 -2.375943 -2.375943 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 1.619845 1.620095 10.520757 10.520757 12.519814 12.519814 test 1.619844 1.620095 10.520757 10.520757 12.519814 12.519814 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.582518 13.582994 13.90656 13.90662 20.470734 20.470809 test 13.582517 13.582993 13.90656 13.906619 20.470734 20.470809 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.776467 20.776467 21.285327 21.285327 22.57734 22.578089 test 20.776467 20.776467 21.285326 21.285326 22.57734 22.578089 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.991754 -6.967657 -6.967356 -2.889259 -2.889233 2.844343 test 27.991848 -6.967658 -6.967356 -2.889259 -2.889233 2.844343 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.844544 8.615811 8.615989 11.576496 11.576584 13.85271 test 2.844543 8.61581 8.615989 11.576495 11.576583 13.852709 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.852951 16.742905 16.743155 18.729266 18.72929 20.221668 test 13.85295 16.742904 16.743154 18.729266 18.72929 20.221669 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.222026 23.125979 23.126017 24.278701 24.279062 25.775494 test 20.222026 23.125979 23.126017 24.278701 24.279062 25.775372 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -6.883142 -6.882836 -3.306946 -3.306912 5.115792 5.11588 test -6.883142 -6.882837 -3.306947 -3.306912 5.115792 5.11588 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.795809 5.796284 11.492538 11.492664 13.974883 13.975123 test 5.795809 5.796283 11.492537 11.492664 13.974882 13.975123 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.708818 17.708947 19.619054 19.619424 20.114323 20.114697 test 17.708818 17.708947 19.619054 19.619424 20.114322 20.114697 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.685084 21.685094 24.986839 24.986901 28.813446 -7.276343 test 21.685084 21.685094 24.986839 24.986901 28.813464 -7.276343 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -6.507292 -3.633538 -2.564162 3.203409 5.09051 6.95281 test -6.507293 -3.633539 -2.564163 3.203409 5.090509 6.95281 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 7.275521 10.198581 11.303622 14.039982 15.270581 16.858325 test 7.27552 10.198581 11.303621 14.039981 15.270581 16.858325 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.823883 18.509302 18.934853 20.470952 20.984793 21.542916 test 17.823883 18.509302 18.934852 20.470952 20.984792 21.542916 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.774939 24.034429 25.276873 27.059116 -7.486698 -6.450759 test 23.774938 24.034429 25.276872 27.05911 -7.486699 -6.45076 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.747273 -1.948803 2.133738 4.969919 8.064024 8.840245 test -3.747274 -1.948803 2.133738 4.969918 8.064024 8.840245 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.031263 9.721805 15.148805 16.551092 16.623603 16.728471 test 9.031262 9.721805 15.148805 16.551091 16.623602 16.728471 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.008646 18.461253 21.163652 21.507528 22.728827 22.747378 test 17.008646 18.461253 21.163651 21.507528 22.728827 22.747377 Eigenvalue Eigenvalue Eigenvalue Energy Force Force Force Force benchmark 23.994058 24.611135 26.751871 -214.82778524 0.0 0.0 0.0 0.0 test 23.994058 24.611135 26.751871 -214.82778524 0.0 0.0 0.0 0.0 Force Force FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo benchmark 0.0 0.0 -214.82778524 0.0 1.0 2.0 -102.2146 Si test 0.0 0.0 -214.82778524 0.0 1.0 2.0 -102.2146 Si Species Species Total Total d d f f k k k k benchmark Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 test Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 k k k k k k k k k k k benchmark 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 test 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 k k k k k k k k k k k benchmark 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 test 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 k k k k k k k k k k k benchmark 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 test 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 k k k k k k k k k k k p benchmark 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 2.69 test 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 2.69 p s s benchmark 2.69 1.31 1.31 test 2.69 1.31 1.31 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-PBE-spin.param .param) 2> test.err.141216.inp=Si-PBE-spin.param >&2 && mv $(basename Si-PBE-spin.param .param).castep test.out.141216.inp=Si-PBE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. Passed. AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 6e-06 0.0 0.0 -6.895333 -6.895138 -3.352014 -3.351991 test 1.2e-05 0.0 0.0 -6.895332 -6.895136 -3.352013 -3.35199 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.028518 5.028577 5.766495 5.766799 11.465533 11.465605 test 5.02852 5.028579 5.766492 5.766796 11.465533 11.465604 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.934065 13.934228 17.561612 17.56169 19.467079 19.467315 test 13.934066 13.934229 17.561621 17.561698 19.467076 19.467311 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.102008 20.102243 21.67732 21.677342 24.871677 24.871714 test 20.102009 20.102245 21.677319 21.677341 24.871676 24.871713 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 28.698687 -7.902372 -6.124545 -3.475889 -2.271488 4.096861 test 28.698763 -7.902371 -6.124544 -3.475888 -2.271486 4.096861 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.363673 6.916645 7.243231 8.363438 12.167237 12.778726 test 4.363672 6.916646 7.243228 8.363438 12.167235 12.778727 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.319309 17.061363 17.879516 18.436946 19.336934 19.915317 test 14.319315 17.061363 17.879516 18.436951 19.336936 19.915318 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.85286 22.572423 22.996353 24.242594 26.846592 26.927023 test 21.85286 22.57242 22.996356 24.24259 26.846593 26.927028 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -8.661074 -6.226419 -2.054197 -1.180412 3.444615 3.814962 test -8.661073 -6.226418 -2.054195 -1.18041 3.444614 3.81496 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.196509 8.664138 9.162821 11.019322 12.232356 12.879678 test 5.196507 8.664136 9.162823 11.019323 12.232358 12.87968 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.988097 15.131897 20.118253 20.500713 22.206258 22.342345 test 14.988097 15.131899 20.118252 20.500718 22.206256 22.342343 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.668321 23.962355 26.296861 26.325811 27.771352 -8.848633 test 22.668322 23.962353 26.296862 26.325813 27.771359 -8.848631 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -6.364538 -0.739372 -0.739372 2.499425 4.006415 4.006415 test -6.364537 -0.739369 -0.739369 2.499424 4.006412 4.006412 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.411069 11.945438 11.955636 11.955636 12.10838 12.10838 test 8.41107 11.945446 11.955636 11.955636 12.10838 12.10838 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.496415 20.944053 20.955833 23.093809 23.093809 23.349237 test 13.496415 20.944058 20.955831 23.093806 23.093806 23.349234 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.349237 27.200846 28.342209 28.342226 -9.496273 -5.320019 test 23.349234 27.200864 28.34221 28.342233 -9.496272 -5.320018 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.622492 -0.622492 2.672183 4.118996 4.118996 8.509856 test -0.622489 -0.622489 2.672182 4.118993 4.118993 8.509856 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.603035 9.603035 10.406854 14.412646 14.966132 14.966132 test 9.603035 9.603035 10.406859 14.412651 14.966132 14.966132 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 18.192494 19.681442 19.681442 23.742139 25.459032 26.343448 test 18.192492 19.681439 19.681439 23.742149 25.459035 26.343447 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.343448 28.024314 28.024314 -10.392131 -3.334075 -0.281354 test 26.343447 28.024314 28.024315 -10.39213 -3.334073 -0.281351 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.281354 2.784733 4.102331 4.102331 7.524242 8.210529 test -0.281351 2.784732 4.102328 4.102328 7.524242 8.210529 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.210529 9.800706 12.580032 15.755805 15.755805 19.018485 test 8.210529 9.800709 12.580037 15.755799 15.755799 19.018486 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.018485 19.136054 20.799792 26.635671 26.635671 27.532174 test 19.018486 19.136055 20.7998 26.635672 26.635672 27.532173 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.532174 29.802242 -10.979631 -1.036375 0.207485 0.207485 test 27.532173 29.802245 -10.97963 -1.036372 0.207489 0.207489 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.182403 3.540288 3.540288 5.422014 8.300396 8.300396 test 3.182401 3.540285 3.540285 5.422014 8.300396 8.300396 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.587851 11.525895 13.32811 13.32811 17.424689 22.573268 test 9.587857 11.525892 13.328104 13.328104 17.424702 22.573269 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.573268 22.661679 26.339904 26.339904 27.159368 27.159368 test 22.573269 22.661679 26.339905 26.339906 27.159368 27.159368 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 28.813846 -11.091364 0.522563 0.522563 0.522563 3.10703 test 28.813846 -11.091363 0.522568 0.522568 0.522568 3.107027 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.10703 3.10703 4.215671 8.837762 8.837762 8.994657 test 3.107027 3.107027 4.215669 8.837764 8.837764 8.994664 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.097842 12.097842 12.097842 16.151911 25.68737 25.68737 test 12.097834 12.097834 12.097834 16.151929 25.687369 25.687369 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.68737 26.155033 26.155033 26.155033 27.024908 27.024908 test 25.687369 26.155032 26.155032 26.155032 27.024911 27.024912 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -10.940992 -0.744279 -0.317787 -0.317787 2.631188 4.266393 test -10.940991 -0.744276 -0.317784 -0.317784 2.631186 4.266391 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.266393 5.139545 7.504764 9.147875 9.850308 12.564682 test 4.266391 5.139545 7.504764 9.147877 9.850316 12.564674 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.564682 13.143915 18.048834 21.898377 21.898377 23.716951 test 12.564674 13.143917 18.048845 21.898377 21.898377 23.716953 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.830526 25.61759 27.871435 27.871436 28.643942 -10.159368 test 23.830527 25.617589 27.871435 27.871435 28.643943 -10.159367 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.854023 -1.417893 -1.417893 1.824783 3.947697 6.359802 test -2.854021 -1.417891 -1.417891 1.824782 3.947695 6.359801 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 6.359802 8.840123 10.08161 12.048497 14.011621 14.011621 test 6.359801 8.840123 10.081612 12.048504 14.011614 14.011614 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.81129 18.366574 18.366574 19.936453 21.363271 22.2475 test 14.8113 18.366574 18.366574 19.936455 21.363272 22.247503 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.786638 28.491607 28.603504 28.603505 -8.842007 -5.024948 test 26.786638 28.49161 28.603504 28.603505 -8.842006 -5.024946 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.144081 -2.144081 1.381348 2.371854 8.741035 8.741035 test -2.144079 -2.144079 1.381347 2.371853 8.741033 8.741033 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.371135 11.749455 14.016825 14.343189 14.343189 16.63606 test 11.371136 11.749457 14.016832 14.343186 14.343186 16.636062 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.158647 17.522994 17.522994 20.069362 24.84471 25.29388 test 17.158658 17.522991 17.522991 20.069363 24.844715 25.293877 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.29388 25.522171 26.698391 -7.094621 -7.094444 -2.393824 test 25.293877 25.522173 26.698387 -7.094619 -7.094442 -2.393823 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.393824 1.520417 1.520575 10.520852 10.520852 12.473571 test -2.393823 1.520416 1.520574 10.520847 10.520847 12.473572 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.473571 13.497799 13.498116 13.892494 13.892536 20.317814 test 12.473572 13.497804 13.49812 13.892496 13.892538 20.317828 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.317864 20.629097 20.629097 21.209513 21.209513 22.432278 test 20.317878 20.629093 20.629093 21.209509 21.209509 22.432274 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.432755 27.970724 -6.983045 -6.982853 -2.923783 -2.923766 test 22.432751 27.970669 -6.983044 -6.982851 -2.923782 -2.923765 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.761855 2.76198 8.584312 8.584426 11.542776 11.542824 test 2.761855 2.76198 8.58431 8.584425 11.542776 11.542824 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.807128 13.807292 16.70027 16.700428 18.593856 18.593873 test 13.80713 13.807294 16.700273 16.70043 18.593862 18.593879 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.091866 20.092096 23.049297 23.049325 24.151733 24.151951 test 20.091863 20.092093 23.049298 23.049326 24.151728 24.151946 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.710642 -6.895333 -6.895138 -3.352014 -3.351991 5.028518 test 25.710713 -6.895332 -6.895136 -3.352013 -3.35199 5.02852 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.028577 5.766495 5.766799 11.465533 11.465605 13.934065 test 5.028579 5.766492 5.766796 11.465533 11.465604 13.934066 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.934228 17.561612 17.56169 19.467079 19.467315 20.102008 test 13.934229 17.561621 17.561698 19.467076 19.467311 20.102009 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.102243 21.67732 21.677342 24.871677 24.871714 28.698693 test 20.102245 21.677319 21.677341 24.871676 24.871713 28.698732 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -7.289156 -6.522629 -3.682635 -2.595675 3.124797 5.017003 test -7.289154 -6.522628 -3.682635 -2.595674 3.124796 5.017004 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 6.91944 7.229409 10.163158 11.271255 13.990352 15.223968 test 6.919438 7.229408 10.163158 11.271254 13.990353 15.223969 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 16.729217 17.686933 18.493998 18.865328 20.370891 20.874691 test 16.729224 17.686933 18.493998 18.865332 20.370893 20.874689 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.486921 23.705038 23.972826 25.155 26.934182 -7.49923 test 21.48692 23.705037 23.972823 25.154997 26.934196 -7.499228 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -6.468405 -3.797658 -1.964256 2.041852 4.8987 8.0548 test -6.468404 -3.797657 -1.964254 2.041851 4.8987 8.054797 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.810312 8.969578 9.666287 15.058287 16.540422 16.582884 test 8.810309 8.969581 9.666288 15.058291 16.540424 16.582883 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 16.620031 16.914221 18.395212 21.137718 21.347761 22.579571 test 16.620031 16.914224 18.395214 21.137719 21.347771 22.579568 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.677789 23.866558 24.536812 26.637465 -6.895332 -6.895137 test 22.677785 23.866553 24.536808 26.637469 -6.895331 -6.895136 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.352014 -3.351992 5.028517 5.028576 5.766494 5.766798 test -3.352013 -3.35199 5.028518 5.028576 5.766499 5.766802 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.465532 11.465603 13.934066 13.934229 17.561617 17.561694 test 11.465534 11.465606 13.934067 13.93423 17.561612 17.56169 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.467074 19.46731 20.10201 20.102246 21.677317 21.67734 test 19.467077 19.467312 20.102012 20.102247 21.67732 21.677343 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 24.871675 24.871713 28.698788 -7.902372 -6.124545 -3.475889 test 24.871678 24.871715 28.698686 -7.902371 -6.124544 -3.475888 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.271487 4.09686 4.363672 6.916645 7.24323 8.363437 test -2.271486 4.096861 4.363675 6.916646 7.243234 8.363438 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.167234 12.778727 14.319312 17.061365 17.879514 18.436948 test 12.167238 12.778727 14.319309 17.061367 17.879516 18.436946 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.336934 19.915317 21.85286 22.572419 22.996353 24.242591 test 19.336935 19.915318 21.852862 22.572423 22.996352 24.242596 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.846594 26.927018 -8.661074 -6.226419 -2.054196 -1.180412 test 26.846595 26.927022 -8.661073 -6.226418 -2.054195 -1.180411 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.444615 3.81496 5.196508 8.664136 9.16282 11.019321 test 3.444617 3.814963 5.196511 8.66414 9.16282 11.019321 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.232357 12.879679 14.988098 15.131897 20.118249 20.500716 test 12.232357 12.87968 14.9881 15.131897 20.118252 20.500714 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.206255 22.342341 22.668322 23.962352 26.296861 26.325813 test 22.206258 22.342344 22.668324 23.962356 26.296863 26.325813 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.771356 -8.848632 -6.364538 -0.739371 -0.739371 2.499424 test 27.771353 -8.848631 -6.364536 -0.739371 -0.739371 2.499427 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.006414 4.006414 8.411066 11.94544 11.955635 11.955635 test 4.006418 4.006418 8.411067 11.945436 11.955637 11.955637 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.108381 12.108381 13.496416 20.944056 20.955828 23.093803 test 12.108382 12.108382 13.496419 20.944053 20.955832 23.093804 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.093803 23.349237 23.349237 27.200859 28.342212 28.342225 test 23.093805 23.349242 23.349242 27.200845 28.342216 28.342224 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -9.496273 -5.320019 -0.622491 -0.622491 2.672182 4.118994 test -9.496272 -5.320018 -0.622491 -0.622491 2.672185 4.118999 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.118994 8.509853 9.603035 9.603035 10.406855 14.412649 test 4.118999 8.509855 9.603036 9.603036 10.406853 14.412647 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.966132 14.966132 18.19249 19.681438 19.681438 23.742143 test 14.966135 14.966135 18.192494 19.681441 19.681441 23.742138 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.459032 26.343447 26.343447 28.024313 28.024313 -10.392131 test 25.459032 26.343449 26.343449 28.024315 28.024316 -10.39213 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.334074 -0.281353 -0.281353 2.784732 4.10233 4.10233 test -3.334073 -0.281354 -0.281354 2.784736 4.102334 4.102334 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 7.524242 8.210529 8.210529 9.800705 12.580033 15.7558 test 7.524244 8.210531 8.210531 9.800704 12.58003 15.755806 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 15.7558 19.018485 19.018485 19.136053 20.799793 26.635672 test 15.755806 19.018485 19.018485 19.136055 20.79979 26.635673 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.635672 27.532172 27.532172 29.802241 -10.979631 -1.036374 test 26.635673 27.532175 27.532175 29.802241 -10.97963 -1.036374 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.207487 0.207487 3.182402 3.540287 3.540287 5.422015 test 0.207486 0.207486 3.182406 3.540292 3.540292 5.422018 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.300397 8.300397 9.587851 11.52589 13.328104 13.328104 test 8.300398 8.300398 9.587847 11.525892 13.328109 13.328109 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.424694 22.573267 22.573267 22.661676 26.339906 26.339906 test 17.424688 22.573269 22.573269 22.661679 26.339906 26.339906 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.159367 27.159367 28.813844 -11.091364 0.522565 0.522565 test 27.15937 27.15937 28.813847 -11.091363 0.522563 0.522563 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.522565 3.107029 3.107029 3.107029 4.215672 8.837765 test 0.522563 3.107034 3.107034 3.107034 4.215676 8.837766 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.837765 8.994657 12.097833 12.097833 12.097833 16.151919 test 8.837766 8.994652 12.097839 12.097839 12.097839 16.15191 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.687367 25.687367 25.687367 26.155031 26.155031 26.155031 test 25.687367 25.687367 25.687367 26.155036 26.155036 26.155036 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.024914 27.024914 -10.940992 -0.744278 -0.317786 -0.317786 test 27.024914 27.024914 -10.940991 -0.744278 -0.317786 -0.317786 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.631187 4.266392 4.266392 5.139546 7.504764 9.147878 test 2.631192 4.266396 4.266396 5.13955 7.504766 9.147879 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.850309 12.564674 12.564674 13.143914 18.048838 21.898374 test 9.850305 12.56468 12.56468 13.143915 18.048834 21.898376 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.898374 23.716955 23.830528 25.617586 27.871433 27.871433 test 21.898376 23.716955 23.830531 25.617586 27.871436 27.871436 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 28.643944 -10.159368 -2.854022 -1.417892 -1.417892 1.824782 test 28.643946 -10.159367 -2.854022 -1.417892 -1.417892 1.824785 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.947695 6.359801 6.359801 8.840123 10.081613 12.048498 test 3.947698 6.359805 6.359805 8.840125 10.081614 12.048494 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.011614 14.011614 14.811296 18.366571 18.366571 19.936456 test 14.011621 14.011621 14.811291 18.366572 18.366572 19.936456 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.363273 22.247501 26.786634 28.491608 28.603502 28.603503 test 21.363276 22.247501 26.786633 28.491609 28.603504 28.603505 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -8.842007 -5.024948 -2.14408 -2.14408 1.381347 2.371852 test -8.842006 -5.024947 -2.14408 -2.14408 1.381349 2.371855 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.741034 8.741034 11.371136 11.749458 14.016827 14.343184 test 8.741038 8.741038 11.371138 11.749459 14.016824 14.343189 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.343184 16.636063 17.158653 17.522989 17.522989 20.069364 test 14.343189 16.636063 17.158647 17.522991 17.522991 20.069366 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 24.844711 25.293877 25.293877 25.522174 26.698385 -7.09462 test 24.84471 25.29388 25.29388 25.522175 26.698391 -7.094619 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -7.094443 -2.393824 -2.393824 1.520415 1.520573 10.52085 test -7.094442 -2.393823 -2.393823 1.520418 1.520575 10.520857 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 10.52085 12.473567 12.473567 13.497802 13.498118 13.892497 test 10.520857 12.473568 12.473568 13.497801 13.498118 13.892498 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.89254 20.317822 20.317872 20.629091 20.629091 21.20951 test 13.89254 20.317815 20.317865 20.629092 20.629092 21.209516 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.20951 22.432274 22.432752 27.970608 -6.983045 -6.982852 test 21.209516 22.43228 22.432757 27.970778 -6.983044 -6.982851 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.923783 -2.923766 2.761854 2.761979 8.584311 8.584425 test -2.923782 -2.923765 2.761855 2.761981 8.584315 8.584429 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.542774 11.542822 13.80713 13.807294 16.700272 16.700429 test 11.542777 11.542825 13.807131 13.807294 16.700272 16.700429 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 18.593859 18.593876 20.091862 20.092092 23.049297 23.049325 test 18.593856 18.593873 20.091864 20.092095 23.049298 23.049327 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 24.151728 24.151946 25.710706 -6.895332 -6.895137 -3.352014 test 24.151733 24.151951 25.710709 -6.895331 -6.895136 -3.352013 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.351992 5.028517 5.028576 5.766494 5.766798 11.465532 test -3.35199 5.028518 5.028576 5.766499 5.766802 11.465534 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.465603 13.934066 13.934229 17.561617 17.561694 19.467074 test 11.465606 13.934067 13.93423 17.561612 17.56169 19.467077 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.46731 20.10201 20.102246 21.677317 21.67734 24.871675 test 19.467312 20.102012 20.102247 21.67732 21.677343 24.871678 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 24.871713 28.698708 -7.289155 -6.522629 -3.682636 -2.595675 test 24.871715 28.698758 -7.289154 -6.522628 -3.682634 -2.595674 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.124795 5.017003 6.919439 7.229409 10.163157 11.271253 test 3.124797 5.017004 6.919443 7.229412 10.163159 11.271256 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.990353 15.223969 16.729221 17.686931 18.493998 18.865329 test 13.990354 15.22397 16.729218 17.686932 18.494001 18.865329 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.370892 20.874687 21.486919 23.705036 23.972823 25.154997 test 20.370892 20.874689 21.486922 23.705039 23.972827 25.155001 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.934183 -7.499229 -6.468405 -3.797658 -1.964255 2.041851 test 26.934185 -7.499228 -6.468404 -3.797657 -1.964254 2.041853 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.898699 8.054799 8.810311 8.969578 9.666286 15.05829 test 4.8987 8.054805 8.810316 8.969577 9.666286 15.058289 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 16.540425 16.582879 16.62003 16.914223 18.395212 21.137717 test 16.540427 16.58288 16.620032 16.914223 18.395213 21.137719 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.347766 22.579566 22.677785 23.866554 24.536808 26.637467 test 21.34776 22.579567 22.677792 23.866561 24.536814 26.637466 Energy Force Force Force Force Force Force FreeEnergy benchmark -214.70743333 0.0 0.0 0.0 0.0 0.0 0.0 -214.70743333 test -214.70743332 0.0 0.0 0.0 0.0 0.0 0.0 -214.70743332 Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin Spin benchmark 0.0 1.0 2.0 -101.8765 Si Si Si -0.0 -0.0 -0.0 test 0.0 1.0 2.0 -101.8765 Si Si Si -0.0 -0.0 -0.0 Total Total d d f f k k k k k k k benchmark 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 0.333 0.667 0.5 test 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 0.333 0.667 0.5 k k k k k k k k k k k benchmark 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 0.25 0.25 0.25 test 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 0.25 0.25 0.25 k k k k k k k k k k k benchmark 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 0.125 0.25 0.0 test 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 0.125 0.25 0.0 k k k k k k k k k k k benchmark 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 0.125 0.625 0.5 test 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 0.125 0.625 0.5 k k k k k k k k k k k benchmark 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 0.5 0.25 0.75 test 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 0.5 0.25 0.75 k k k k k k k k k k k benchmark 0.5 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 test 0.5 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 k k k k k k k k k k k benchmark 0.375 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 test 0.375 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 k k k k k k k k k k k benchmark 0.0 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 test 0.0 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 k k k k k k k k k k k benchmark 0.5 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 test 0.5 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 k p p s s benchmark 0.75 2.69 2.69 1.31 1.31 test 0.75 2.69 2.69 1.31 1.31 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-PW91.param .param) 2> test.err.141216.inp=Si-PW91.param >&2 && mv $(basename Si-PW91.param .param).castep test.out.141216.inp=Si-PW91.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PW91.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PW91.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. Passed. Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.0 0.0 -6.918906 -6.918781 -3.373612 -3.373582 5.000592 test 0.0 0.0 -6.918906 -6.918781 -3.373612 -3.373582 5.000592 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.000867 5.763345 5.763463 11.443818 11.443932 13.918395 test 5.000867 5.763345 5.763463 11.443818 11.443932 13.918395 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.918729 17.53526 17.535361 19.439604 19.439616 20.087816 test 13.918729 17.53526 17.535361 19.439604 19.439616 20.087815 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.088496 21.650412 21.650487 24.853368 24.853672 28.683929 test 20.088496 21.650412 21.650487 24.853368 24.853672 28.683946 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -7.925319 -6.147747 -3.498091 -2.295027 4.075719 4.352301 test -7.92532 -6.147747 -3.498091 -2.295027 4.075719 4.352301 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 6.897974 7.237464 8.340739 12.147408 12.761443 14.292225 test 6.897974 7.237464 8.340739 12.147408 12.761443 14.292225 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.053566 17.851733 18.407034 19.312419 19.893514 21.839263 test 17.053565 17.851733 18.407034 19.312419 19.893514 21.839263 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.545072 22.967736 24.227786 26.829104 26.899511 -8.684062 test 22.545072 22.967736 24.227786 26.829104 26.899511 -8.684062 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -6.248718 -2.079831 -1.208183 3.431446 3.802793 5.186668 test -6.248718 -2.079831 -1.208183 3.431446 3.802793 5.186668 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.653927 9.134352 10.993597 12.213552 12.859869 14.978784 test 8.653927 9.134352 10.993597 12.213552 12.859869 14.978784 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 15.102478 20.081293 20.478117 22.192094 22.316108 22.657443 test 15.102478 20.081293 20.478117 22.192094 22.316108 22.657443 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.946066 26.266577 26.300399 27.749571 -8.871065 -6.386672 test 23.946066 26.266578 26.300399 27.749572 -8.871065 -6.386672 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.76998 -0.76998 2.484747 4.001878 4.001878 8.384619 test -0.76998 -0.76998 2.484746 4.001878 4.001878 8.38462 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.90081 11.932012 11.932012 12.100522 12.100522 13.485257 test 11.90081 11.932012 11.932012 12.100522 12.100522 13.485257 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.90798 20.921718 23.070094 23.070094 23.348301 23.348301 test 20.90798 20.921718 23.070094 23.070095 23.348301 23.348301 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.17737 28.306722 28.306741 -9.517852 -5.342823 -0.653529 test 27.17737 28.306721 28.306723 -9.517852 -5.342823 -0.653529 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.653529 2.658815 4.114615 4.114615 8.486142 9.587296 test -0.653529 2.658815 4.114615 4.114615 8.486142 9.587296 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.587296 10.371705 14.389541 14.952243 14.952243 18.156918 test 9.587296 10.371705 14.389541 14.952243 14.952243 18.156918 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.664826 19.664826 23.708931 25.424187 26.329511 26.329511 test 19.664826 19.664826 23.708931 25.424187 26.329511 26.329511 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.997137 27.997137 -10.413029 -3.358308 -0.313875 -0.313875 test 27.997136 27.997136 -10.413029 -3.358308 -0.313876 -0.313876 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.772774 4.097822 4.097822 7.504712 8.196932 8.196932 test 2.772774 4.097822 4.097822 7.504712 8.196932 8.196932 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.766107 12.548589 15.748495 15.748495 18.99207 18.99207 test 9.766107 12.548589 15.748495 15.748495 18.99207 18.99207 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.108813 20.757948 26.614836 26.614836 27.50521 27.50521 test 19.108813 20.757949 26.614836 26.614836 27.505209 27.50521 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 29.76637 -11.000201 -1.065326 0.171376 0.171376 3.175002 test 29.76637 -11.000201 -1.065326 0.171376 0.171376 3.175002 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.537198 3.537198 5.408771 8.290141 8.290141 9.540918 test 3.537198 3.537198 5.408771 8.290141 8.290141 9.540919 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.504831 13.316064 13.316064 17.385275 22.546125 22.546125 test 11.504831 13.316065 13.316065 17.385276 22.546125 22.546125 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.625484 26.316969 26.316969 27.134962 27.134962 28.778541 test 22.625484 26.316969 26.316969 27.134962 27.134962 28.778541 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -11.111126 0.482819 0.482819 0.482819 3.107106 3.107106 test -11.111126 0.482819 0.482819 0.482819 3.107106 3.107106 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.107106 4.210062 8.829974 8.829974 8.941554 12.083622 test 3.107106 4.210061 8.829974 8.829974 8.941554 12.083622 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.083622 12.083622 16.105437 25.647345 25.647345 25.647345 test 12.083622 12.083622 16.105437 25.647345 25.647345 25.647345 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.122834 26.122834 26.122834 27.019995 27.019995 -10.961835 test 26.122834 26.122834 26.122834 27.019994 27.019994 -10.961835 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.776993 -0.348779 -0.348779 2.625989 4.257434 4.257434 test -0.776993 -0.34878 -0.34878 2.625989 4.257434 4.257434 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.129979 7.49021 9.140025 9.803476 12.551113 12.551113 test 5.129979 7.49021 9.140025 9.803476 12.551113 12.551113 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.122964 18.014 21.863575 21.863575 23.709364 23.81071 test 13.122964 18.014 21.863575 21.863575 23.709363 23.81071 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.575894 27.843376 27.843376 28.626313 -10.180711 -2.882267 test 25.575894 27.843376 27.843376 28.626313 -10.180711 -2.882267 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -1.44399 -1.44399 1.813282 3.93609 6.345917 6.345917 test -1.44399 -1.44399 1.813282 3.93609 6.345917 6.345917 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.821091 10.073713 12.008311 14.000437 14.000437 14.783961 test 8.82109 10.073713 12.008312 14.000437 14.000437 14.783961 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 18.330549 18.330549 19.929091 21.345289 22.227723 26.740403 test 18.330549 18.330549 19.929091 21.345289 22.227723 26.740403 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 28.46974 28.580517 28.580517 -8.864947 -5.050565 -2.168264 test 28.46974 28.580517 28.580517 -8.864947 -5.050565 -2.168264 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.168264 1.367081 2.357533 8.728394 8.728394 11.352048 test -2.168264 1.367081 2.357533 8.728394 8.728394 11.352048 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.742508 13.983261 14.317928 14.317928 16.628852 17.128371 test 11.742508 13.983261 14.317928 14.317928 16.628851 17.128371 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.499124 17.499124 20.050795 24.813685 25.278135 25.278135 test 17.499124 17.499124 20.050795 24.813686 25.278135 25.278135 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.51544 26.657843 -7.118352 -7.118249 -2.417558 -2.417558 test 25.51544 26.657843 -7.118352 -7.118249 -2.417558 -2.417558 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 1.505256 1.505365 10.524697 10.524697 12.425668 12.425668 test 1.505256 1.505365 10.524696 10.524696 12.425668 12.425668 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.473886 13.474206 13.885008 13.885888 20.289579 20.290136 test 13.473886 13.474206 13.885008 13.885888 20.289579 20.290136 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.610787 20.610787 21.194179 21.194179 22.404944 22.405243 test 20.610787 20.610787 21.194179 21.194179 22.404944 22.405243 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.942369 -7.00653 -7.006408 -2.946109 -2.946091 2.745122 test 27.94219 -7.00653 -7.006408 -2.94611 -2.946091 2.745122 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.745219 8.574745 8.574812 11.517258 11.517366 13.790768 test 2.745219 8.574745 8.574811 11.517258 11.517366 13.790768 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.791084 16.675737 16.676002 18.569021 18.569327 20.072852 test 13.791084 16.675737 16.676002 18.569021 18.569327 20.072852 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.072932 23.026023 23.026395 24.134346 24.13443 25.681767 test 20.072932 23.026023 23.026395 24.134346 24.134431 25.681965 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -6.918906 -6.918781 -3.373612 -3.373582 5.000592 5.000867 test -6.918906 -6.918781 -3.373612 -3.373582 5.000592 5.000867 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.763345 5.763463 11.443818 11.443932 13.918395 13.918729 test 5.763345 5.763463 11.443818 11.443932 13.918395 13.918729 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.53526 17.535361 19.439604 19.439616 20.087816 20.088496 test 17.53526 17.535361 19.439604 19.439616 20.087815 20.088496 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.650412 21.650487 24.853368 24.853672 28.683922 -7.312543 test 21.650412 21.650487 24.853368 24.853672 28.683935 -7.312543 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -6.546282 -3.703785 -2.618605 3.108134 4.995851 6.910529 test -6.546282 -3.703785 -2.618605 3.108134 4.995851 6.910529 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 7.217216 10.140516 11.251669 13.972236 15.206418 16.704406 test 7.217216 10.140516 11.251669 13.972236 15.206418 16.704406 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.662719 18.477876 18.836392 20.353925 20.839332 21.471055 test 17.662719 18.477876 18.836391 20.353925 20.839332 21.471055 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.68282 23.956094 25.137886 26.9082 -7.523078 -6.491855 test 23.68282 23.956094 25.137886 26.908201 -7.523079 -6.491855 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.818685 -1.989074 2.02787 4.878975 8.055645 8.807489 test -3.818685 -1.989075 2.02787 4.878975 8.055645 8.807489 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.936087 9.6367 15.03754 16.533564 16.548053 16.59998 test 8.936087 9.6367 15.037539 16.533564 16.548053 16.599979 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 16.895118 18.368744 21.107439 21.321414 22.557897 22.66369 test 16.895118 18.368744 21.107439 21.321414 22.557897 22.66369 Eigenvalue Eigenvalue Eigenvalue Energy Force Force Force Force benchmark 23.847878 24.522049 26.613321 -214.95623703 0.0 0.0 0.0 0.0 test 23.847878 24.522049 26.613321 -214.95623703 0.0 0.0 0.0 0.0 Force Force FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo benchmark 0.0 0.0 -214.95623703 0.0 1.0 2.0 -101.8765 Si test 0.0 0.0 -214.95623703 0.0 1.0 2.0 -101.8765 Si Species Species Total Total d d f f k k k k benchmark Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 test Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 k k k k k k k k k k k benchmark 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 test 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 k k k k k k k k k k k benchmark 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 test 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 k k k k k k k k k k k benchmark 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 test 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 k k k k k k k k k k k p benchmark 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 2.69 test 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 2.69 p s s benchmark 2.69 1.31 1.31 test 2.69 1.31 1.31 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-LDA-spin.param .param) 2> test.err.141216.inp=Si-LDA-spin.param >&2 && mv $(basename Si-LDA-spin.param .param).castep test.out.141216.inp=Si-LDA-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-LDA-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-LDA-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. Passed. AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 1.2e-05 0.0 0.0 -6.912088 -6.912085 -3.435162 -3.435162 test 5e-06 0.0 0.0 -6.912088 -6.912085 -3.435162 -3.435162 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.88257 4.882572 5.704305 5.704313 11.426536 11.426539 test 4.88257 4.882573 5.704303 5.704311 11.426536 11.426539 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.856599 13.856603 17.340212 17.340216 19.185017 19.185022 test 13.856599 13.856602 17.340212 17.340216 19.185018 19.185024 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.082549 20.08256 21.667916 21.667921 24.679419 24.679419 test 20.082548 20.082559 21.667916 21.667921 24.679419 24.67942 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 28.49009 -7.924169 -6.159469 -3.551834 -2.324532 3.955266 test 28.490087 -7.924169 -6.159469 -3.551834 -2.324532 3.955267 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.274269 6.808724 7.176414 8.301351 12.113153 12.68359 test 4.274268 6.808724 7.176413 8.301351 12.113153 12.68359 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.053991 17.019892 17.74224 18.317607 19.213112 19.754265 test 14.053992 17.019891 17.742241 18.317608 19.213112 19.754265 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.754621 22.494698 22.842125 24.05996 26.644684 26.688849 test 21.754621 22.494698 22.842126 24.059959 26.644683 26.688855 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -8.684222 -6.294586 -2.090251 -1.197222 3.356513 3.691921 test -8.684222 -6.294586 -2.090251 -1.197221 3.356512 3.69192 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.133208 8.524718 9.041263 10.84415 12.120833 12.755916 test 5.133207 8.524717 9.041264 10.84415 12.120833 12.755916 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.930384 15.037068 19.880272 20.36574 22.061667 22.193134 test 14.930384 15.037069 19.880273 20.365741 22.061667 22.193134 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.62743 23.896524 26.105495 26.145806 27.560632 -8.873541 test 22.627429 23.896524 26.105496 26.145806 27.560633 -8.873541 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -6.441419 -0.741711 -0.741711 2.398884 3.925275 3.925275 test -6.441419 -0.74171 -0.74171 2.398883 3.925273 3.925273 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.097765 11.742728 11.902067 11.902067 12.028664 12.028664 test 8.097766 11.74273 11.902067 11.902067 12.028663 12.028663 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.388031 20.692242 20.832456 22.908838 22.908838 23.280411 test 13.388031 20.692244 20.832456 22.908839 22.908839 23.280409 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.280411 26.902634 28.25342 28.25344 -9.535899 -5.37949 test 23.280409 26.902637 28.25342 28.253438 -9.535899 -5.37949 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.625331 -0.625331 2.573172 4.048057 4.048057 8.239164 test -0.625331 -0.625331 2.573172 4.048055 4.048055 8.239165 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.519017 9.519017 10.206011 14.23666 14.918562 14.918562 test 9.519016 9.519016 10.206012 14.236661 14.918562 14.918562 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 18.023465 19.508848 19.508848 23.347286 25.299138 26.31011 test 18.023466 19.508849 19.508849 23.347288 25.299139 26.310109 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.31011 27.936037 27.936037 -10.441885 -3.372827 -0.284516 test 26.310109 27.936037 27.936038 -10.441885 -3.372827 -0.284516 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.284516 2.696137 4.058411 4.058411 7.435656 8.106721 test -0.284516 2.696137 4.058409 4.058409 7.435656 8.10672 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.106721 9.465016 12.311933 15.637061 15.637061 18.89708 test 8.10672 9.465018 12.311934 15.63706 15.63706 18.897081 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 18.89708 18.956223 20.427915 26.604837 26.604837 27.429372 test 18.897081 18.956223 20.427917 26.604836 26.604836 27.429373 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.429372 29.657737 -11.034165 -1.054302 0.206889 0.206889 test 27.429373 29.657738 -11.034165 -1.054301 0.20689 0.20689 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.119156 3.506114 3.506114 5.372344 8.211619 8.211619 test 3.119155 3.506112 3.506112 5.372344 8.211618 8.211618 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.215384 11.243307 13.141115 13.141115 16.984497 22.480047 test 9.215386 11.243307 13.141115 13.141115 16.984499 22.480048 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.480047 22.519983 26.287574 26.287574 27.063508 27.063508 test 22.480048 22.519984 26.287573 26.287573 27.063508 27.063508 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 28.687418 -11.14952 0.526524 0.526524 0.526524 3.067983 test 28.68742 -11.14952 0.526525 0.526525 0.526525 3.067981 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.067983 3.067983 4.160978 8.579027 8.79271 8.79271 test 3.067981 3.067981 4.160976 8.57903 8.792708 8.792708 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.860448 11.860448 11.860448 15.652989 25.593194 25.593194 test 11.860448 11.860448 11.860448 15.652991 25.593195 25.593195 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.593194 26.001724 26.001724 26.001724 27.033858 27.033858 test 25.593195 26.001725 26.001725 26.001725 27.033855 27.033855 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -10.994432 -0.746344 -0.330014 -0.330014 2.549478 4.24179 test -10.994432 -0.746343 -0.330014 -0.330014 2.549477 4.241788 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.24179 5.078999 7.383245 9.103163 9.483568 12.337407 test 4.241788 5.078998 7.383245 9.103162 9.48357 12.337407 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.337407 12.904258 17.654336 21.777466 21.777466 23.703373 test 12.337407 12.904258 17.654337 21.777468 21.777468 23.703371 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.724064 25.510341 27.760541 27.760541 28.600287 -10.206989 test 23.724064 25.510342 27.760541 27.760541 28.600286 -10.206989 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.858176 -1.441695 -1.441695 1.69255 3.785783 6.340758 test -2.858176 -1.441695 -1.441695 1.69255 3.785783 6.340757 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 6.340758 8.765365 10.038211 11.742655 13.828358 13.828358 test 6.340757 8.765365 10.03821 11.742657 13.828358 13.828358 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.532975 18.219092 18.219092 19.911587 21.239548 22.012455 test 14.532975 18.219093 18.219093 19.911586 21.239548 22.012455 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.620815 28.374164 28.528312 28.528312 -8.882325 -5.037762 test 26.620817 28.374164 28.528312 28.528313 -8.882325 -5.037762 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.17348 -2.17348 1.220047 2.186034 8.723661 8.723661 test -2.17348 -2.17348 1.220047 2.186033 8.723661 8.723661 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.285457 11.708798 13.792585 14.304405 14.304405 16.60399 test 11.285457 11.708797 13.792586 14.304405 14.304405 16.603988 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 16.886418 17.253395 17.253395 19.90545 24.611172 25.12665 test 16.886418 17.253396 17.253396 19.905449 24.611172 25.12665 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.12665 25.42055 26.490975 -7.121759 -7.121756 -2.424972 test 25.12665 25.420549 26.490976 -7.121759 -7.121756 -2.424972 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.424972 1.340663 1.340666 10.52081 10.52081 12.397289 test -2.424972 1.340662 1.340666 10.520808 10.520808 12.397291 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.397289 13.369221 13.369228 13.855442 13.855442 20.108647 test 12.397291 13.369222 13.369229 13.85544 13.855441 20.108647 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.108647 20.370205 20.370205 21.046106 21.046106 22.147815 test 20.108648 20.370207 20.370207 21.046105 21.046105 22.147815 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.147825 27.959596 -7.006319 -7.006316 -2.986935 -2.986934 test 22.147826 27.959597 -7.006319 -7.006316 -2.986935 -2.986934 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.61463 2.614633 8.526897 8.5269 11.49171 11.491713 test 2.61463 2.614633 8.526896 8.526899 11.491711 11.491714 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.725397 13.725401 16.63233 16.632336 18.380951 18.380951 test 13.725397 13.725401 16.63233 16.632336 18.380952 18.380952 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.853435 19.85344 22.913109 22.91311 23.912335 23.912339 test 19.853436 19.85344 22.913109 22.913109 23.912335 23.91234 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.618073 -6.912088 -6.912085 -3.435162 -3.435162 4.88257 test 25.618073 -6.912088 -6.912085 -3.435162 -3.435162 4.88257 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.882572 5.704305 5.704313 11.426536 11.426539 13.856599 test 4.882573 5.704303 5.704311 11.426536 11.426539 13.856599 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.856603 17.340212 17.340216 19.185017 19.185022 20.082549 test 13.856602 17.340212 17.340216 19.185018 19.185024 20.082548 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.08256 21.667916 21.667921 24.679419 24.679419 28.49009 test 20.082559 21.667916 21.667921 24.679419 24.67942 28.490088 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -7.307589 -6.545938 -3.773311 -2.652656 2.983589 4.889171 test -7.307589 -6.545938 -3.773311 -2.652656 2.983588 4.889171 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 6.857222 7.145812 10.110642 11.212342 13.90966 15.133678 test 6.857222 7.145811 10.110642 11.212342 13.90966 15.133678 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 16.531289 17.452443 18.468844 18.749029 20.213975 20.645857 test 16.53129 17.452444 18.468843 18.74903 20.213975 20.645858 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.414231 23.560817 23.893604 24.930569 26.728909 -7.516607 test 21.414231 23.560817 23.893604 24.930569 26.728866 -7.516607 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -6.496151 -3.890764 -1.98975 1.873823 4.774295 8.031471 test -6.496151 -3.890764 -1.98975 1.873823 4.774295 8.03147 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.758109 8.875443 9.56282 14.92076 16.322141 16.516515 test 8.758108 8.875444 9.56282 14.92076 16.322143 16.516514 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 16.61513 16.763949 18.290577 21.090929 21.122052 22.31477 test 16.61513 16.763949 18.290577 21.090929 21.122053 22.314772 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.52735 23.620041 24.403249 26.454789 -6.912088 -6.912085 test 22.527349 23.62004 24.403249 26.454789 -6.912088 -6.912085 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.435162 -3.435161 4.882571 4.882574 5.704303 5.704311 test -3.435162 -3.435162 4.88257 4.882573 5.704304 5.704312 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.426536 11.42654 13.856599 13.856602 17.340213 17.340217 test 11.426536 11.42654 13.856599 13.856603 17.340213 17.340217 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.185019 19.185025 20.082548 20.082558 21.667916 21.667921 test 19.185018 19.185024 20.082549 20.082559 21.667916 21.667921 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 24.67942 24.679421 28.490089 -7.924169 -6.159469 -3.551834 test 24.67942 24.67942 28.490098 -7.924169 -6.159469 -3.551834 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.324532 3.955267 4.274268 6.808724 7.176413 8.301351 test -2.324532 3.955267 4.274269 6.808724 7.176414 8.301351 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.113153 12.68359 14.053993 17.01989 17.742242 18.317608 test 12.113153 12.68359 14.053992 17.019891 17.742241 18.317608 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.213112 19.754266 21.754622 22.494699 22.842126 24.059959 test 19.213112 19.754266 21.754622 22.494698 22.842126 24.05996 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.644682 26.688851 -8.684222 -6.294586 -2.090251 -1.197221 test 26.644683 26.68885 -8.684222 -6.294586 -2.090251 -1.197222 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.356512 3.691921 5.133207 8.524718 9.041265 10.844151 test 3.356513 3.691921 5.133208 8.524718 9.041264 10.84415 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.120833 12.755916 14.930383 15.037069 19.880274 20.365742 test 12.120833 12.755916 14.930384 15.037069 19.880273 20.365741 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.061668 22.193135 22.627429 23.896524 26.105496 26.145806 test 22.061668 22.193135 22.62743 23.896524 26.105495 26.145806 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.560634 -8.873541 -6.441418 -0.74171 -0.74171 2.398884 test 27.560633 -8.873541 -6.441419 -0.741711 -0.741711 2.398884 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.925273 3.925273 8.097768 11.742732 11.902067 11.902067 test 3.925274 3.925274 8.097767 11.74273 11.902067 11.902067 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.028663 12.028663 13.388031 20.692244 20.832458 22.908841 test 12.028664 12.028664 13.388032 20.692243 20.832457 22.908839 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.908841 23.280408 23.280408 26.902638 28.253419 28.253428 test 22.908839 23.28041 23.28041 26.902637 28.25342 28.253422 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -9.535899 -5.37949 -0.625331 -0.625331 2.573172 4.048055 test -9.535899 -5.37949 -0.625331 -0.625331 2.573173 4.048056 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.048055 8.239167 9.519016 9.519016 10.206013 14.236662 test 4.048056 8.239166 9.519016 9.519016 10.206012 14.236662 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.918561 14.918561 18.023467 19.508849 19.508849 23.34729 test 14.918562 14.918562 18.023466 19.508849 19.508849 23.347288 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.29914 26.310109 26.310109 27.936037 27.936037 -10.441885 test 25.299139 26.31011 26.31011 27.936037 27.936037 -10.441885 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.372827 -0.284516 -0.284516 2.696137 4.058409 4.058409 test -3.372827 -0.284517 -0.284517 2.696138 4.05841 4.05841 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 7.435657 8.10672 8.10672 9.46502 12.311936 15.63706 test 7.435657 8.106721 8.106721 9.465018 12.311935 15.637061 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 15.63706 18.897081 18.897081 18.956224 20.427919 26.604836 test 15.637061 18.89708 18.89708 18.956224 20.427917 26.604837 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.604836 27.429373 27.429373 29.657739 -11.034165 -1.054301 test 26.604837 27.429372 27.429372 29.657737 -11.034165 -1.054302 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.20689 0.20689 3.119155 3.506112 3.506112 5.372344 test 0.206889 0.206889 3.119155 3.506113 3.506113 5.372345 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.211617 8.211617 9.215389 11.243309 13.141116 13.141116 test 8.211618 8.211618 9.215386 11.243308 13.141116 13.141116 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 16.984501 22.480048 22.480048 22.519985 26.287573 26.287573 test 16.9845 22.480048 22.480048 22.519984 26.287574 26.287574 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.063507 27.063507 28.687421 -11.14952 0.526526 0.526526 test 27.063508 27.063508 28.68742 -11.14952 0.526524 0.526524 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.526526 3.067981 3.067981 3.067981 4.160976 8.579033 test 0.526524 3.067982 3.067982 3.067982 4.160978 8.57903 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.792707 8.792707 11.860449 11.860449 11.860449 15.652994 test 8.792708 8.792708 11.860449 11.860449 11.860449 15.652992 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.593197 25.593197 25.593197 26.001725 26.001725 26.001725 test 25.593195 25.593195 25.593195 26.001725 26.001725 26.001725 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.033853 27.033853 -10.994432 -0.746343 -0.330014 -0.330014 test 27.033856 27.033856 -10.994432 -0.746344 -0.330014 -0.330014 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.549477 4.241788 4.241788 5.078998 7.383245 9.10316 test 2.549478 4.241789 4.241789 5.078999 7.383245 9.103162 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.483573 12.337409 12.337409 12.904259 17.654339 21.777469 test 9.48357 12.337408 12.337408 12.904259 17.654338 21.777468 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.777469 23.70337 23.724063 25.510344 27.760542 27.760542 test 21.777468 23.703371 23.724064 25.510342 27.760541 27.760541 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 28.600285 -10.206989 -2.858176 -1.441695 -1.441695 1.69255 test 28.600287 -10.206989 -2.858176 -1.441695 -1.441695 1.692551 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.785783 6.340757 6.340757 8.765365 10.038209 11.742659 test 3.785783 6.340758 6.340758 8.765365 10.03821 11.742657 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.828359 13.828359 14.532976 18.219095 18.219095 19.911584 test 13.828359 13.828359 14.532976 18.219093 18.219093 19.911586 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.239547 22.012456 26.620819 28.374164 28.528312 28.528313 test 21.239548 22.012456 26.620817 28.374164 28.528312 28.528312 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -8.882325 -5.037762 -2.17348 -2.17348 1.220047 2.186034 test -8.882325 -5.037762 -2.17348 -2.17348 1.220047 2.186034 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.723661 8.723661 11.285457 11.708795 13.792588 14.304405 test 8.723661 8.723661 11.285457 11.708797 13.792587 14.304405 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.304405 16.603987 16.88642 17.253398 17.253398 19.905448 test 14.304405 16.603988 16.886419 17.253396 17.253396 19.905449 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 24.611173 25.12665 25.12665 25.42055 26.490976 -7.121759 test 24.611172 25.12665 25.12665 25.42055 26.490976 -7.121759 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -7.121756 -2.424972 -2.424972 1.340663 1.340667 10.520808 test -7.121757 -2.424973 -2.424973 1.340663 1.340667 10.52081 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 10.520808 12.397292 12.397292 13.369223 13.36923 13.855439 test 10.52081 12.39729 12.39729 13.369222 13.369229 13.85544 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.85544 20.108649 20.108649 20.370209 20.370209 21.046104 test 13.855441 20.108648 20.108649 20.370208 20.370208 21.046105 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.046104 22.147815 22.147826 27.959599 -7.006319 -7.006316 test 21.046105 22.147815 22.147826 27.959596 -7.006319 -7.006316 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.986934 -2.986934 2.614631 2.614634 8.526896 8.526899 test -2.986935 -2.986934 2.614631 2.614634 8.526897 8.5269 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.491711 11.491714 13.725397 13.7254 16.63233 16.632336 test 11.491711 11.491714 13.725397 13.725401 16.63233 16.632336 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 18.380952 18.380953 19.853437 19.853441 22.913109 22.913109 test 18.380952 18.380952 19.853436 19.853441 22.913109 22.91311 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.912336 23.912341 25.618074 -6.912088 -6.912085 -3.435162 test 23.912336 23.91234 25.618073 -6.912088 -6.912085 -3.435162 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.435161 4.882571 4.882574 5.704303 5.704311 11.426536 test -3.435162 4.88257 4.882573 5.704304 5.704312 11.426536 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.42654 13.856599 13.856602 17.340213 17.340217 19.185019 test 11.42654 13.856599 13.856603 17.340213 17.340217 19.185018 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.185025 20.082548 20.082558 21.667916 21.667921 24.67942 test 19.185024 20.082549 20.082559 21.667916 21.667921 24.67942 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 24.679421 28.490098 -7.307589 -6.545938 -3.773311 -2.652656 test 24.67942 28.490088 -7.307589 -6.545938 -3.773311 -2.652656 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.983589 4.889172 6.857222 7.145811 10.110643 11.212342 test 2.983589 4.889172 6.857222 7.145812 10.110642 11.212342 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.90966 15.133678 16.53129 17.452445 18.468843 18.74903 test 13.90966 15.133678 16.53129 17.452444 18.468843 18.74903 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.213975 20.645859 21.414232 23.560817 23.893604 24.93057 test 20.213975 20.645858 21.414232 23.560817 23.893604 24.93057 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.728867 -7.516607 -6.496151 -3.890764 -1.98975 1.873823 test 26.728882 -7.516607 -6.496151 -3.890764 -1.989751 1.873824 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.774296 8.031469 8.758108 8.875445 9.562821 14.920761 test 4.774296 8.031471 8.758109 8.875444 9.56282 14.920761 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 16.322145 16.516513 16.61513 16.763949 18.290578 21.090929 test 16.322143 16.516514 16.61513 16.763949 18.290577 21.090929 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.122055 22.314774 22.527348 23.62004 24.40325 26.45479 test 21.122053 22.314772 22.527349 23.620041 24.40325 26.45479 Energy Force Force Force Force Force Force FreeEnergy benchmark -214.45847244 0.0 0.0 0.0 0.0 0.0 0.0 -214.45847244 test -214.45847244 0.0 0.0 0.0 0.0 0.0 0.0 -214.45847244 Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin Spin benchmark 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 -0.0 -0.0 test 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 -0.0 -0.0 Total Total d d f f k k k k k k k benchmark 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 0.333 0.667 0.5 test 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 0.333 0.667 0.5 k k k k k k k k k k k benchmark 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 0.25 0.25 0.25 test 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 0.25 0.25 0.25 k k k k k k k k k k k benchmark 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 0.125 0.25 0.0 test 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 0.125 0.25 0.0 k k k k k k k k k k k benchmark 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 0.125 0.625 0.5 test 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 0.125 0.625 0.5 k k k k k k k k k k k benchmark 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 0.5 0.25 0.75 test 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 0.5 0.25 0.75 k k k k k k k k k k k benchmark 0.5 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 test 0.5 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 k k k k k k k k k k k benchmark 0.375 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 test 0.375 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 k k k k k k k k k k k benchmark 0.0 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 test 0.0 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 k k k k k k k k k k k benchmark 0.5 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 test 0.5 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 k p p s s benchmark 0.75 2.7 2.7 1.3 1.3 test 0.75 2.7 2.7 1.3 1.3 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-PW91-spin.param .param) 2> test.err.141216.inp=Si-PW91-spin.param >&2 && mv $(basename Si-PW91-spin.param .param).castep test.out.141216.inp=Si-PW91-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PW91-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PW91-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. Passed. AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 1.6e-05 0.0 0.0 -6.918919 -6.918793 -3.373619 -3.373589 test 1.5e-05 0.0 0.0 -6.918917 -6.918791 -3.373618 -3.373588 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.000589 5.000863 5.763337 5.763455 11.443809 11.443923 test 5.000593 5.000867 5.763334 5.763453 11.443807 11.443922 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.918386 13.91872 17.535255 17.535356 19.439613 19.439625 test 13.91839 13.918724 17.535273 17.535374 19.439608 19.43962 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.087802 20.088482 21.650404 21.650478 24.853368 24.853672 test 20.087806 20.088486 21.6504 21.650475 24.853368 24.853672 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 28.683911 -7.925332 -6.147758 -3.498098 -2.295036 4.075716 test 28.683945 -7.92533 -6.147756 -3.498097 -2.295034 4.075718 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.352295 6.897968 7.237456 8.340731 12.147401 12.761435 test 4.352294 6.89797 7.237455 8.340731 12.147398 12.76144 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.292224 17.053553 17.85173 18.407026 19.312413 19.893512 test 14.292237 17.053557 17.85173 18.407035 19.312417 19.893515 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.839256 22.545068 22.967733 24.227787 26.829102 26.899517 test 21.839257 22.545063 22.967739 24.227781 26.829105 26.89952 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -8.684074 -6.248726 -2.079841 -1.208195 3.431439 3.802789 test -8.684072 -6.248725 -2.079839 -1.208192 3.431439 3.802789 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.186661 8.653923 9.134347 10.993597 12.213545 12.859863 test 5.186659 8.653923 9.13435 10.993599 12.213551 12.859867 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.978773 15.102471 20.081297 20.47811 22.192093 22.316108 test 14.978776 15.102474 20.081294 20.47812 22.192092 22.316104 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.657432 23.94606 26.266577 26.300396 27.749567 -8.871077 test 22.657435 23.94606 26.266576 26.3004 27.749581 -8.871075 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -6.38668 -0.769993 -0.769993 2.484739 4.001872 4.001872 test -6.386678 -0.76999 -0.76999 2.484739 4.00187 4.00187 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.384626 11.900806 11.932005 11.932005 12.100514 12.100514 test 8.38463 11.900818 11.932003 11.932003 12.100518 12.100518 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.485246 20.907985 20.921709 23.070101 23.070101 23.348293 test 13.48525 20.907978 20.92172 23.070098 23.070098 23.348291 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.348293 27.177362 28.306707 28.306713 -9.517863 -5.342832 test 23.348291 27.177399 28.306715 28.306732 -9.517861 -5.34283 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.653542 -0.653542 2.658807 4.114608 4.114608 8.486145 test -0.653539 -0.653539 2.658807 4.114606 4.114606 8.486148 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.58729 9.58729 10.371701 14.389534 14.952234 14.952234 test 9.587291 9.587291 10.371709 14.389546 14.952234 14.952234 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 18.156917 19.664829 19.664829 23.708935 25.424182 26.329502 test 18.156911 19.664826 19.664826 23.708955 25.424186 26.329504 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.329502 27.99713 27.99713 -10.413039 -3.358319 -0.313889 test 26.329504 27.997127 27.997128 -10.413037 -3.358317 -0.313885 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.313889 2.772766 4.097813 4.097813 7.504702 8.196927 test -0.313885 2.772766 4.097811 4.097811 7.504704 8.196929 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.196927 9.766114 12.54859 15.748495 15.748495 18.992067 test 8.196929 9.76612 12.5486 15.748488 15.748488 18.992069 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 18.992067 19.108808 20.757953 26.614824 26.614824 27.505203 test 18.992069 19.108811 20.757968 26.61483 26.61483 27.5052 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.505203 29.766365 -11.000211 -1.065339 0.171363 0.171363 test 27.5052 29.766368 -11.000209 -1.065336 0.171366 0.171366 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.174993 3.537189 3.537189 5.408758 8.290135 8.290135 test 3.174992 3.537186 3.537186 5.408759 8.290138 8.290138 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.540924 11.504839 13.31607 13.31607 17.385278 22.546119 test 9.540937 11.504837 13.316062 13.316062 17.385304 22.54612 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.546119 22.625481 26.316959 26.316959 27.134955 27.134955 test 22.54612 22.625478 26.316964 26.316964 27.134954 27.134954 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 28.778537 -11.111135 0.482805 0.482805 0.482805 3.107097 test 28.778535 -11.111133 0.482809 0.482809 0.482809 3.107095 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.107097 3.107097 4.210047 8.829962 8.829962 8.941563 test 3.107095 3.107095 4.210048 8.829969 8.829969 8.941575 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.083633 12.083633 12.083633 16.105438 25.647343 25.647343 test 12.083622 12.083622 12.083622 16.105473 25.64734 25.64734 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.647343 26.122829 26.122829 26.122829 27.019976 27.019976 test 25.647341 26.122824 26.122824 26.122824 27.01999 27.01999 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -10.961844 -0.777008 -0.348792 -0.348792 2.625982 4.257423 test -10.961842 -0.777004 -0.348789 -0.348789 2.625981 4.257422 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.257423 5.129966 7.490206 9.140014 9.803481 12.551122 test 4.257422 5.129967 7.490208 9.140021 9.803495 12.551112 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.551122 13.122965 18.014002 21.863572 21.863572 23.70935 test 12.551112 13.122971 18.014023 21.863569 21.863569 23.709358 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.8107 25.575892 27.843372 27.843372 28.6263 -10.180721 test 23.810703 25.57589 27.843368 27.843368 28.626307 -10.180719 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.882281 -1.444001 -1.444001 1.813278 3.936088 6.345906 test -2.882278 -1.443999 -1.443999 1.813278 3.936089 6.345904 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 6.345906 8.82108 10.073701 12.008313 14.000443 14.000443 test 6.345904 8.821082 10.073708 12.008326 14.000432 14.000432 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.783957 18.330549 18.330549 19.929079 21.345279 22.22772 test 14.783978 18.330547 18.330547 19.929087 21.345282 22.22773 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.740405 28.46973 28.580511 28.580512 -8.864958 -5.050578 test 26.740404 28.469741 28.580509 28.58051 -8.864956 -5.050576 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.168275 -2.168275 1.367079 2.357532 8.728384 8.728384 test -2.168273 -2.168273 1.36708 2.357533 8.728381 8.728381 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.352037 11.742497 13.983257 14.317922 14.317922 16.62884 test 11.35204 11.742504 13.98327 14.317915 14.317915 16.628847 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.128366 17.499134 17.499134 20.050788 24.813682 25.278137 test 17.128389 17.49913 17.49913 20.050791 24.813695 25.278133 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.278137 25.515428 26.657846 -7.118364 -7.118261 -2.417568 test 25.278133 25.515436 26.657838 -7.118362 -7.118259 -2.417567 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.417568 1.505256 1.505364 10.524685 10.524685 12.425664 test -2.417567 1.505257 1.505365 10.52468 10.52468 12.425661 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.425664 13.473875 13.474196 13.884996 13.885877 20.28957 test 12.425661 13.473884 13.474204 13.885003 13.885884 20.289597 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.290127 20.610799 20.610799 21.194178 21.194178 22.404949 test 20.290154 20.610795 20.610795 21.194173 21.194173 22.404941 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.405247 27.942451 -7.006542 -7.00642 -2.946118 -2.9461 test 22.40524 27.942606 -7.00654 -7.006419 -2.946116 -2.946098 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.745119 2.745216 8.574736 8.574803 11.51725 11.517358 test 2.745121 2.745218 8.574735 8.574802 11.517249 11.517356 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.790759 13.791074 16.675727 16.675992 18.569017 18.569323 test 13.790764 13.79108 16.675731 16.675997 18.569031 18.569337 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.072859 20.072938 23.026017 23.02639 24.134351 24.134435 test 20.072855 20.072935 23.026021 23.026394 24.134345 24.134429 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.681913 -6.918919 -6.918793 -3.373619 -3.373589 5.000589 test 25.681757 -6.918917 -6.918791 -3.373618 -3.373588 5.000593 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.000863 5.763337 5.763455 11.443809 11.443923 13.918386 test 5.000867 5.763334 5.763453 11.443807 11.443922 13.91839 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.91872 17.535255 17.535356 19.439613 19.439625 20.087802 test 13.918724 17.535273 17.535374 19.439608 19.43962 20.087806 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.088482 21.650404 21.650478 24.853368 24.853672 28.683921 test 20.088486 21.6504 21.650475 24.853368 24.853672 28.683937 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -7.312556 -6.546294 -3.703791 -2.618614 3.10813 4.995847 test -7.312554 -6.546292 -3.70379 -2.618612 3.108132 4.995849 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 6.910521 7.217209 10.140507 11.251661 13.972226 15.206411 test 6.91052 7.217209 10.140507 11.25166 13.97223 15.206414 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 16.7044 17.662722 18.477865 18.836383 20.353921 20.839336 test 16.704416 17.662725 18.477867 18.83639 20.353928 20.839333 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.47105 23.682816 23.95609 25.137889 26.90819 -7.523091 test 21.471049 23.682817 23.956087 25.137884 26.908211 -7.523089 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -6.491867 -3.818691 -1.989086 2.027868 4.87897 8.055635 test -6.491865 -3.81869 -1.989084 2.027869 4.878973 8.055632 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.807479 8.93608 9.636696 15.03753 16.53355 16.54806 test 8.807477 8.936083 9.636698 15.03754 16.533557 16.548058 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 16.59997 16.895112 18.368736 21.10743 21.321409 22.557908 test 16.59997 16.89512 18.36874 21.10743 21.32143 22.557905 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.66369 23.84788 24.522047 26.613317 -6.918919 -6.918793 test 22.663683 23.847873 24.522041 26.613325 -6.918917 -6.918792 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.373619 -3.373589 5.00059 5.000864 5.763335 5.763453 test -3.373618 -3.373588 5.000588 5.000863 5.763339 5.763457 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.443804 11.443918 13.91839 13.918725 17.535273 17.535374 test 11.443808 11.443922 13.918389 13.918723 17.535259 17.53536 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.439606 19.439618 20.087806 20.088487 21.650395 21.65047 test 19.439609 19.439621 20.087806 20.088486 21.650402 21.650476 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 24.853367 24.853672 28.683956 -7.925332 -6.147758 -3.498098 test 24.853368 24.853672 28.683922 -7.92533 -6.147757 -3.498097 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.295036 4.075716 4.352294 6.897968 7.237454 8.340729 test -2.295035 4.075716 4.352296 6.897968 7.237457 8.340731 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.147395 12.76144 14.292236 17.053559 17.851726 18.407033 test 12.147401 12.761437 14.292226 17.053559 17.851728 18.407028 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.312415 19.893515 21.839255 22.545059 22.967737 24.227782 test 19.312414 19.893513 21.839255 22.545067 22.967732 24.227789 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.829109 26.899511 -8.684074 -6.248726 -2.079841 -1.208194 test 26.829107 26.899517 -8.684072 -6.248725 -2.07984 -1.208193 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.431438 3.802788 5.186659 8.653921 9.134348 10.993597 test 3.43144 3.80279 5.186662 8.653923 9.134347 10.993596 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.21355 12.859867 14.978776 15.102472 20.081292 20.478117 test 12.213546 12.859865 14.978776 15.102472 20.081296 20.47811 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.19209 22.316101 22.657435 23.946057 26.266578 26.300403 test 22.192091 22.316106 22.657435 23.946059 26.26658 26.300402 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.749579 -8.871076 -6.38668 -0.769992 -0.769992 2.484738 test 27.749569 -8.871075 -6.386679 -0.769992 -0.769992 2.48474 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.00187 4.00187 8.384627 11.900813 11.932002 11.932002 test 4.001874 4.001874 8.384623 11.900804 11.932006 11.932006 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.100518 12.100518 13.485251 20.907978 20.921716 23.070091 test 12.100516 12.100516 13.485251 20.907987 20.921708 23.070092 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.070091 23.348293 23.348293 27.177398 28.30672 28.306722 test 23.070092 23.348298 23.348298 27.177364 28.306719 28.306723 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -9.517863 -5.342832 -0.653542 -0.653542 2.658806 4.114607 test -9.517862 -5.342831 -0.653541 -0.653541 2.658808 4.11461 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.114607 8.486145 9.587291 9.587291 10.371706 14.389545 test 4.11461 8.486143 9.587291 9.587291 10.371701 14.389536 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.952233 14.952233 18.156909 19.664824 19.664824 23.708955 test 14.952236 14.952236 18.156917 19.664826 19.664826 23.708938 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.424184 26.329501 26.329502 27.997126 27.997126 -10.413039 test 25.424183 26.3295 26.3295 27.997132 27.997133 -10.413038 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.358319 -0.313888 -0.313888 2.772765 4.097811 4.097811 test -3.358318 -0.313887 -0.313887 2.772768 4.097815 4.097815 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 7.504702 8.19693 8.19693 9.766117 12.548598 15.748486 test 7.504704 8.19693 8.19693 9.766111 12.548589 15.748493 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 15.748486 18.992067 18.992067 19.10881 20.757967 26.614829 test 15.748493 18.992066 18.992066 19.108811 20.757955 26.614825 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.614829 27.5052 27.5052 29.766365 -11.000211 -1.065338 test 26.614825 27.505207 27.505207 29.766365 -11.00021 -1.065337 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.171363 0.171363 3.174991 3.537187 3.537187 5.408758 test 0.171363 0.171363 3.174995 3.537191 3.537191 5.408761 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.290141 8.290141 9.540933 11.504834 13.316059 13.316059 test 8.290139 8.290139 9.540922 11.504835 13.316066 13.316066 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.385305 22.546117 22.546117 22.625474 26.316963 26.316963 test 17.385284 22.546119 22.546119 22.625479 26.31696 26.31696 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.134955 27.134955 28.778531 -11.111135 0.482806 0.482806 test 27.13496 27.13496 28.778537 -11.111134 0.482806 0.482806 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.482806 3.107095 3.107095 3.107095 4.210048 8.829973 test 0.482806 3.1071 3.1071 3.1071 4.210051 8.82997 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.829973 8.941571 12.083617 12.083617 12.083617 16.105475 test 8.82997 8.94156 12.083625 12.083625 12.083625 16.105447 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.647331 25.647331 25.647331 26.122825 26.122825 26.122825 test 25.647333 25.647333 25.647333 26.122835 26.122835 26.122835 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.019997 27.019997 -10.961844 -0.777007 -0.348791 -0.348791 test 27.019987 27.019987 -10.961843 -0.777006 -0.348791 -0.348791 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.625981 4.257421 4.257421 5.129967 7.490209 9.140025 test 2.625984 4.257425 4.257425 5.12997 7.490208 9.140021 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.803491 12.551107 12.551107 13.122971 18.014024 21.863564 test 9.803479 12.551115 12.551115 13.122966 18.014007 21.863568 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.863564 23.709362 23.810706 25.575881 27.843367 27.843367 test 21.863568 23.709357 23.810708 25.575883 27.843373 27.843373 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 28.626309 -10.180721 -2.88228 -1.444001 -1.444001 1.813277 test 28.626307 -10.18072 -2.882279 -1.444 -1.444 1.813279 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.936088 6.345902 6.345902 8.821081 10.073712 12.008322 test 3.936089 6.345907 6.345907 8.821083 10.073709 12.008311 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.000428 14.000428 14.78398 18.330542 18.330542 19.92909 test 14.000437 14.000437 14.783963 18.330544 18.330544 19.929086 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.345287 22.22773 26.740396 28.46974 28.580506 28.580506 test 21.345288 22.227723 26.740395 28.469734 28.580511 28.580511 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -8.864958 -5.050578 -2.168275 -2.168275 1.367079 2.357532 test -8.864956 -5.050577 -2.168273 -2.168273 1.367079 2.357533 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.728378 8.728378 11.35204 11.742508 13.983267 14.31791 test 8.728384 8.728384 11.35204 11.742504 13.983257 14.317919 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.31791 16.628851 17.12839 17.499126 17.499127 20.050795 test 14.317919 16.628846 17.128372 17.499128 17.499128 20.050796 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 24.813694 25.278131 25.278131 25.515434 26.657838 -7.118363 test 24.813686 25.278135 25.278135 25.51543 26.657847 -7.118362 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -7.11826 -2.417568 -2.417568 1.505256 1.505364 10.524678 test -7.118259 -2.417567 -2.417567 1.505256 1.505364 10.524686 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 10.524678 12.425654 12.425654 13.473883 13.474203 13.885007 test 10.524686 12.425659 12.425659 13.473878 13.474198 13.885003 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.885888 20.289597 20.290154 20.610786 20.610786 21.194176 test 13.885884 20.289575 20.290132 20.610786 20.610786 21.194184 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.194177 22.404945 22.405243 27.942783 -7.006542 -7.00642 test 21.194184 22.404954 22.405252 27.942306 -7.00654 -7.006419 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.946118 -2.946099 2.745119 2.745217 8.574734 8.574801 test -2.946117 -2.946098 2.745119 2.745216 8.574737 8.574804 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.517245 11.517352 13.790765 13.791081 16.67573 16.675996 test 11.517249 11.517356 13.790763 13.791078 16.675729 16.675994 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 18.56903 18.569336 20.072852 20.072932 23.026021 23.026394 test 18.56902 18.569326 20.072855 20.072934 23.02602 23.026393 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 24.134344 24.134429 25.681764 -6.918919 -6.918793 -3.373619 test 24.13435 24.134434 25.681762 -6.918917 -6.918792 -3.373618 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.373589 5.00059 5.000864 5.763334 5.763453 11.443804 test -3.373588 5.000588 5.000863 5.763339 5.763457 11.443808 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.443918 13.91839 13.918725 17.535273 17.535374 19.439606 test 11.443922 13.918389 13.918723 17.535259 17.53536 19.439609 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.439618 20.087806 20.088487 21.650395 21.65047 24.853367 test 19.439621 20.087806 20.088486 21.650402 21.650476 24.853368 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 24.853672 28.683936 -7.312556 -6.546294 -3.703791 -2.618614 test 24.853672 28.683938 -7.312554 -6.546293 -3.70379 -2.618613 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.10813 4.995847 6.910519 7.217208 10.140504 11.251658 test 3.10813 4.995847 6.910522 7.21721 10.140507 11.251661 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.972229 15.206414 16.704416 17.662724 18.477866 18.836389 test 13.972228 15.206413 16.704405 17.662721 18.477867 18.836385 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.353927 20.83933 21.471045 23.682817 23.956084 25.137884 test 20.353923 20.839334 21.471048 23.682818 23.956088 25.137889 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.908199 -7.523091 -6.491866 -3.818691 -1.989085 2.027868 test 26.908196 -7.52309 -6.491865 -3.81869 -1.989084 2.027868 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.878971 8.055632 8.807476 8.936079 9.636696 15.037539 test 4.878971 8.055637 8.80748 8.936079 9.636696 15.037533 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 16.53356 16.548053 16.599968 16.895122 18.368739 21.107428 test 16.533557 16.548054 16.59997 16.895117 18.368739 21.107431 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.321428 22.557899 22.663686 23.847876 24.522039 26.613328 test 21.32141 22.557897 22.663694 23.847885 24.522046 26.613321 Energy Force Force Force Force Force Force FreeEnergy benchmark -214.95623705 0.0 0.0 0.0 0.0 0.0 0.0 -214.95623705 test -214.95623704 0.0 0.0 0.0 0.0 0.0 0.0 -214.95623704 Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin Spin benchmark 0.0 1.0 2.0 -101.8765 Si Si Si -0.0 -0.0 -0.0 test 0.0 1.0 2.0 -101.8765 Si Si Si 0.0 -0.0 -0.0 Total Total d d f f k k k k k k k benchmark 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 0.333 0.667 0.5 test 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 0.333 0.667 0.5 k k k k k k k k k k k benchmark 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 0.25 0.25 0.25 test 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 0.25 0.25 0.25 k k k k k k k k k k k benchmark 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 0.125 0.25 0.0 test 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 0.125 0.25 0.0 k k k k k k k k k k k benchmark 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 0.125 0.625 0.5 test 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 0.125 0.625 0.5 k k k k k k k k k k k benchmark 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 0.5 0.25 0.75 test 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 0.5 0.25 0.75 k k k k k k k k k k k benchmark 0.5 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 test 0.5 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 k k k k k k k k k k k benchmark 0.375 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 test 0.375 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 k k k k k k k k k k k benchmark 0.0 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 test 0.0 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 k k k k k k k k k k k benchmark 0.5 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 test 0.5 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 k p p s s benchmark 0.75 2.69 2.69 1.31 1.31 test 0.75 2.69 2.69 1.31 1.31 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-PBESOL-spin.param .param) 2> test.err.141216.inp=Si-PBESOL-spin.param >&2 && mv $(basename Si-PBESOL-spin.param .param).castep test.out.141216.inp=Si-PBESOL-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBESOL-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBESOL-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. Passed. AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 1e-05 0.0 0.0 -6.888306 -6.888222 -3.400155 -3.400147 test 7e-06 0.0 0.0 -6.888305 -6.888222 -3.400155 -3.400147 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.932206 4.93222 5.72773 5.727844 11.450649 11.450702 test 4.932206 4.93222 5.727727 5.727842 11.450647 11.4507 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.887884 13.887923 17.400632 17.40067 19.267719 19.267811 test 13.887885 13.887924 17.400636 17.400674 19.267718 19.267811 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.100178 20.100287 21.690535 21.690568 24.734305 24.734324 test 20.100179 20.100287 21.690532 21.690566 24.734304 24.734323 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 28.545285 -7.899538 -6.132335 -3.517879 -2.295005 4.001827 test 28.545321 -7.899537 -6.132335 -3.517879 -2.295005 4.001827 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.30684 6.847265 7.20052 8.330979 12.141872 12.71778 test 4.306838 6.847264 7.200517 8.330978 12.141869 12.717781 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.126066 17.039676 17.792339 18.362019 19.257754 19.805354 test 14.12607 17.039677 17.792338 18.362022 19.257753 19.805355 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.787069 22.533186 22.891745 24.116915 26.704142 26.762997 test 21.787069 22.533182 22.891747 24.116912 26.704142 26.763001 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -8.659499 -6.261409 -2.063056 -1.17356 3.390153 3.731248 test -8.659499 -6.261409 -2.063056 -1.173559 3.390151 3.731246 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.159063 8.564269 9.086319 10.901083 12.158211 12.798437 test 5.159061 8.564266 9.086319 10.901083 12.158212 12.798438 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.953093 15.077094 19.9589 20.408163 22.104689 22.245834 test 14.953093 15.077094 19.958898 20.408165 22.104688 22.245831 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.647434 23.92438 26.17073 26.206101 27.61729 -8.848704 test 22.647434 23.924378 26.17073 26.206104 27.617294 -8.848704 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -6.40671 -0.719913 -0.719913 2.436774 3.952454 3.952454 test -6.40671 -0.719912 -0.719912 2.436772 3.952452 3.952452 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.180476 11.808036 11.933831 11.933831 12.055018 12.055018 test 8.180474 11.808039 11.933829 11.933829 12.055019 12.055019 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.424329 20.786572 20.867701 22.963981 22.963981 23.304647 test 13.424329 20.786569 20.867703 22.963979 22.963979 23.304644 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.304647 26.96624 28.300209 28.300233 -9.508502 -5.347961 test 23.304644 26.966251 28.300213 28.300236 -9.508502 -5.347961 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.603244 -0.603244 2.610127 4.072883 4.072883 8.312542 test -0.603243 -0.603243 2.610126 4.072881 4.072881 8.31254 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.551993 9.551993 10.270362 14.285017 14.94262 14.94262 test 9.551994 9.551994 10.270364 14.28502 14.942619 14.942619 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 18.090233 19.560659 19.560659 23.445046 25.356948 26.328584 test 18.09023 19.560658 19.560658 23.445051 25.356947 26.328583 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.328584 27.976015 27.976015 -10.412825 -3.345321 -0.261713 test 26.328583 27.976014 27.976015 -10.412825 -3.345321 -0.261712 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.261713 2.730006 4.0773 4.0773 7.471364 8.143462 test -0.261712 2.730004 4.077298 4.077298 7.471363 8.143463 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.143462 9.557492 12.385765 15.67386 15.67386 18.941595 test 8.143463 9.557493 12.385767 15.673856 15.673856 18.941596 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 18.941595 19.014494 20.52925 26.626759 26.626759 27.473155 test 18.941596 19.014493 20.529253 26.626761 26.626761 27.473153 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.473155 29.711791 -11.004324 -1.029456 0.230734 0.230734 test 27.473153 29.711792 -11.004324 -1.029455 0.230736 0.230736 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.144729 3.522122 3.522122 5.399059 8.244079 8.244079 test 3.144727 3.522119 3.522119 5.399058 8.24408 8.24408 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.32012 11.319075 13.194024 13.194024 17.095291 22.519122 test 9.320123 11.319073 13.19402 13.19402 17.095295 22.519122 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.519122 22.57502 26.316166 26.316166 27.104396 27.104396 test 22.519122 22.575019 26.316167 26.316167 27.104395 27.104395 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 28.738924 -11.119318 0.551054 0.551054 0.551054 3.083582 test 28.738923 -11.119317 0.551056 0.551056 0.551056 3.083579 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.083582 3.083582 4.187047 8.69776 8.814724 8.814724 test 3.083579 3.083579 4.187044 8.697764 8.814727 8.814727 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.924752 11.924752 11.924752 15.778284 25.635173 25.635173 test 11.924746 11.924746 11.924746 15.778291 25.635172 25.635172 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.635173 26.060951 26.060951 26.060951 27.041915 27.041915 test 25.635172 26.060948 26.060948 26.060948 27.04192 27.04192 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -10.964685 -0.722821 -0.305996 -0.305996 2.577084 4.258348 test -10.964685 -0.722819 -0.305995 -0.305995 2.577082 4.258345 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.258348 5.106397 7.424968 9.12514 9.58638 12.39966 test 4.258345 5.106395 7.424969 9.125142 9.586384 12.399655 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.39966 12.970483 17.754171 21.825342 21.825342 23.717934 test 12.399655 12.970483 17.754174 21.825341 21.825341 23.717937 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.767299 25.555907 27.806072 27.806072 28.627106 -10.178242 test 23.7673 25.555906 27.80607 27.80607 28.627107 -10.178242 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.835387 -1.417302 -1.417302 1.733978 3.833177 6.358163 test -2.835386 -1.417302 -1.417302 1.733976 3.833175 6.358161 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 6.358163 8.800189 10.0599 11.827467 13.880808 13.880808 test 6.358161 8.800189 10.059902 11.82747 13.880802 13.880802 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.606905 18.272638 18.272638 19.928544 21.2881 22.074778 test 14.60691 18.272638 18.272638 19.928546 21.288101 22.074777 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.680261 28.41692 28.561812 28.561812 -8.85393 -5.013936 test 26.680262 28.416921 28.561811 28.561811 -8.85393 -5.013936 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.148671 -2.148671 1.26814 2.239601 8.739656 8.739656 test -2.148671 -2.148671 1.268138 2.2396 8.739653 8.739653 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.321046 11.729153 13.855216 14.332603 14.332603 16.622498 test 11.321047 11.729156 13.855219 14.332599 14.332599 16.622501 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 16.959044 17.327911 17.327911 19.964661 24.680396 25.176977 test 16.959049 17.327911 17.327911 19.964661 24.680397 25.176975 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.176977 25.447588 26.568966 -7.095745 -7.09567 -2.399974 test 25.176976 25.447589 26.568961 -7.095745 -7.09567 -2.399973 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.399974 1.393151 1.393214 10.52413 10.52413 12.444901 test -2.399973 1.39315 1.393213 10.524125 10.524125 12.4449 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.444901 13.412123 13.412208 13.875027 13.875038 20.164129 test 12.4449 13.412125 13.41221 13.875029 13.875041 20.164135 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.164141 20.434762 20.434762 21.101079 21.101079 22.239044 test 20.164147 20.434762 20.434762 21.101076 21.101076 22.239041 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.239234 27.980753 -6.981146 -6.981065 -2.955788 -2.955781 test 22.239231 27.980734 -6.981146 -6.981065 -2.955787 -2.955781 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.660664 2.660714 8.550537 8.550588 11.520444 11.520486 test 2.660663 2.660714 8.550535 8.550586 11.520442 11.520485 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.757713 13.757754 16.664629 16.664692 18.440666 18.440666 test 13.757715 13.757756 16.66463 16.664694 18.440669 18.440669 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.921043 19.921134 22.961798 22.961807 23.981594 23.981672 test 19.921042 19.921133 22.961798 22.961807 23.981591 23.981669 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.656102 -6.888306 -6.888222 -3.400155 -3.400147 4.932206 test 25.6561 -6.888305 -6.888222 -3.400155 -3.400147 4.932206 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.93222 5.72773 5.727844 11.450649 11.450702 13.887884 test 4.93222 5.727727 5.727842 11.450647 11.4507 13.887885 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.887922 17.400632 17.40067 19.267719 19.267811 20.100178 test 13.887924 17.400636 17.400674 19.267718 19.267811 20.100179 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.100287 21.690535 21.690568 24.734305 24.734324 28.54529 test 20.100287 21.690532 21.690566 24.734304 24.734323 28.54531 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -7.283387 -6.520695 -3.736953 -2.622543 3.028536 4.932786 test -7.283387 -6.520695 -3.736953 -2.622542 3.028535 4.932786 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 6.881914 7.176592 10.138108 11.241459 13.94045 15.168662 test 6.881912 7.176591 10.138107 11.241458 13.940451 15.168663 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 16.588014 17.51973 18.488848 18.793751 20.260322 20.722214 test 16.588017 17.519731 18.488847 18.793753 20.260324 20.722213 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.442313 23.610749 23.923738 24.996052 26.789834 -7.492537 test 21.442312 23.610748 23.923735 24.99605 26.789815 -7.492536 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -6.470098 -3.853949 -1.965512 1.923436 4.816602 8.042711 test -6.470098 -3.853949 -1.965511 1.923435 4.816602 8.042707 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.777209 8.917241 9.606822 14.961777 16.400021 16.532334 test 8.777206 8.917241 9.606823 14.961779 16.40002 16.532336 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 16.632765 16.810901 18.332975 21.124582 21.180631 22.384108 test 16.632765 16.810902 18.332976 21.124582 21.180637 22.384108 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.578573 23.695722 24.446407 26.510349 -6.888305 -6.888222 test 22.578569 23.695718 24.446403 26.51035 -6.888305 -6.888222 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.400155 -3.400147 4.932206 4.93222 5.727727 5.727841 test -3.400155 -3.400147 4.932205 4.932219 5.72773 5.727844 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.450646 11.450699 13.887887 13.887925 17.400639 17.400677 test 11.450648 11.450701 13.887886 13.887924 17.400634 17.400672 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.267719 19.267811 20.10018 20.100288 21.69053 21.690563 test 19.26772 19.267812 20.10018 20.100288 21.690533 21.690566 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 24.734306 24.734324 28.545332 -7.899538 -6.132335 -3.517879 test 24.734306 24.734325 28.545288 -7.899538 -6.132335 -3.517879 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.295005 4.001827 4.306838 6.847264 7.200517 8.330978 test -2.295005 4.001827 4.30684 6.847265 7.20052 8.330979 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.141867 12.717783 14.126073 17.039678 17.792338 18.362023 test 12.14187 12.717781 14.126069 17.039678 17.792338 18.36202 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.257753 19.805356 21.78707 22.53318 22.891749 24.116912 test 19.257754 19.805355 21.78707 22.533184 22.891746 24.116916 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.704144 26.762995 -8.659499 -6.261409 -2.063056 -1.17356 test 26.704143 26.762997 -8.659499 -6.261409 -2.063056 -1.17356 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.390152 3.731246 5.159061 8.564266 9.08632 10.901084 test 3.390153 3.731248 5.159063 8.564268 9.086319 10.901083 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.158214 12.798439 14.953094 15.077094 19.958898 20.408167 test 12.158212 12.798438 14.953095 15.077094 19.9589 20.408164 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.104688 22.24583 22.647434 23.924378 26.170731 26.206106 test 22.104689 22.245833 22.647435 23.92438 26.170731 26.206104 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.617298 -8.848704 -6.40671 -0.719912 -0.719912 2.436773 test 27.617293 -8.848704 -6.406709 -0.719913 -0.719913 2.436774 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.952452 3.952452 8.180475 11.80804 11.933828 11.933828 test 3.952454 3.952454 8.180475 11.808036 11.93383 11.93383 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.05502 12.05502 13.424331 20.786568 20.867705 22.963979 test 12.055019 12.055019 13.424332 20.786572 20.867702 22.963979 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.963979 23.304644 23.304644 26.966256 28.300215 28.300251 test 22.963979 23.304648 23.304648 26.966243 28.300212 28.300216 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -9.508502 -5.347961 -0.603243 -0.603243 2.610126 4.072881 test -9.508502 -5.347961 -0.603244 -0.603244 2.610128 4.072883 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.072881 8.312541 9.551994 9.551994 10.270366 14.285023 test 4.072883 8.312541 9.551994 9.551994 10.270363 14.285019 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.942618 14.942618 18.090229 19.560658 19.560658 23.445056 test 14.94262 14.94262 18.090232 19.560659 19.560659 23.445049 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.356947 26.328584 26.328584 27.976013 27.976013 -10.412825 test 25.356947 26.328584 26.328584 27.976015 27.976016 -10.412825 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.345321 -0.261712 -0.261712 2.730004 4.077297 4.077297 test -3.345321 -0.261713 -0.261713 2.730006 4.0773 4.0773 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 7.471363 8.143464 8.143464 9.557495 12.38577 15.673855 test 7.471364 8.143463 8.143463 9.557492 12.385766 15.673859 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 15.673855 18.941597 18.941597 19.014493 20.529256 26.626762 test 15.673859 18.941596 18.941596 19.014494 20.529252 26.626761 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.626762 27.473152 27.473152 29.711792 -11.004324 -1.029455 test 26.626761 27.473155 27.473155 29.711791 -11.004324 -1.029455 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.230735 0.230735 3.144726 3.522118 3.522118 5.399058 test 0.230734 0.230734 3.144729 3.522121 3.522121 5.39906 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.244082 8.244082 9.320127 11.319074 13.194019 13.194019 test 8.244081 8.244081 9.320122 11.319075 13.194023 13.194023 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.095301 22.519122 22.519122 22.575018 26.316168 26.316168 test 17.095293 22.519122 22.519122 22.57502 26.316167 26.316167 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.104395 27.104395 28.738922 -11.119317 0.551056 0.551056 test 27.104397 27.104397 28.738924 -11.119317 0.551054 0.551054 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.551056 3.083578 3.083578 3.083578 4.187045 8.697768 test 0.551054 3.083582 3.083582 3.083582 4.187048 8.697762 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.814729 8.814729 11.924745 11.924745 11.924745 15.778298 test 8.814727 8.814727 11.92475 11.92475 11.92475 15.778288 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.63517 25.63517 25.635171 26.060948 26.060948 26.060948 test 25.635171 25.635171 25.635171 26.060951 26.060951 26.060952 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.041924 27.041924 -10.964685 -0.722819 -0.305995 -0.305995 test 27.04192 27.04192 -10.964685 -0.72282 -0.305996 -0.305996 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.577082 4.258345 4.258345 5.106395 7.42497 9.125144 test 2.577084 4.258347 4.258347 5.106398 7.424969 9.125142 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.586387 12.399654 12.399654 12.970485 17.754179 21.82534 test 9.586382 12.399658 12.399658 12.970484 17.754173 21.825341 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.82534 23.717939 23.767301 25.555905 27.806069 27.806069 test 21.825341 23.717937 23.767302 25.555905 27.806072 27.806072 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 28.627109 -10.178242 -2.835387 -1.417302 -1.417302 1.733976 test 28.627108 -10.178242 -2.835387 -1.417302 -1.417302 1.733978 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.833176 6.35816 6.35816 8.80019 10.059904 11.827474 test 3.833177 6.358163 6.358163 8.800191 10.059902 11.827469 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.880801 13.880801 14.606914 18.272638 18.272638 19.928548 test 13.880806 13.880806 14.606908 18.272638 18.272638 19.928546 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.288102 22.074779 26.680261 28.416923 28.56181 28.56181 test 21.288103 22.074778 26.68026 28.416921 28.561811 28.561811 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -8.85393 -5.013936 -2.148671 -2.148671 1.268139 2.239601 test -8.85393 -5.013936 -2.148671 -2.148671 1.26814 2.239601 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.739651 8.739651 11.321049 11.729158 13.855222 14.332596 test 8.739655 8.739655 11.321048 11.729156 13.855218 14.332601 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.332596 16.622503 16.959053 17.327912 17.327912 19.964663 test 14.332601 16.622501 16.959046 17.327911 17.327911 19.964664 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 24.680399 25.176975 25.176975 25.447591 26.56896 -7.095745 test 24.680397 25.176977 25.176977 25.44759 26.568964 -7.095745 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -7.09567 -2.399974 -2.399974 1.393151 1.393214 10.524124 test -7.09567 -2.399974 -2.399974 1.393151 1.393214 10.52413 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 10.524124 12.444898 12.444898 13.412127 13.412213 13.875031 test 10.52413 12.444898 12.444898 13.412125 13.41221 13.875029 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.875043 20.16414 20.164152 20.434762 20.434762 21.101075 test 13.875041 20.164131 20.164143 20.434762 20.434762 21.101079 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.101075 22.239042 22.239231 27.980719 -6.981146 -6.981065 test 21.101079 22.239046 22.239235 27.980768 -6.981146 -6.981065 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.955787 -2.955781 2.660664 2.660714 8.550535 8.550585 test -2.955787 -2.955781 2.660664 2.660715 8.550537 8.550587 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.520441 11.520483 13.757716 13.757757 16.664631 16.664694 test 11.520442 11.520485 13.757715 13.757756 16.66463 16.664693 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 18.440672 18.440672 19.921042 19.921134 22.961798 22.961808 test 18.440668 18.440668 19.921043 19.921135 22.961799 22.961808 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.981592 23.98167 25.656099 -6.888305 -6.888222 -3.400155 test 23.981595 23.981672 25.656099 -6.888305 -6.888222 -3.400155 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.400147 4.932206 4.93222 5.727727 5.727841 11.450646 test -3.400147 4.932205 4.932219 5.72773 5.727844 11.450648 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.450699 13.887887 13.887925 17.400639 17.400677 19.267719 test 11.450701 13.887886 13.887924 17.400634 17.400672 19.26772 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.267811 20.10018 20.100288 21.69053 21.690563 24.734306 test 19.267812 20.10018 20.100288 21.690533 21.690566 24.734306 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 24.734324 28.545296 -7.283387 -6.520695 -3.736953 -2.622542 test 24.734325 28.545317 -7.283387 -6.520695 -3.736953 -2.622542 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.028536 4.932786 6.881912 7.176591 10.138106 11.241457 test 3.028536 4.932786 6.881914 7.176592 10.138107 11.241459 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.940452 15.168664 16.58802 17.519732 18.488847 18.793754 test 13.940451 15.168663 16.588016 17.519731 18.488848 18.793752 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.260325 20.722214 21.442311 23.610748 23.923734 24.996051 test 20.260324 20.722214 21.442312 23.610749 23.923737 24.996053 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.789801 -7.492537 -6.470098 -3.853949 -1.965511 1.923435 test 26.78981 -7.492537 -6.470098 -3.853948 -1.965512 1.923436 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.816602 8.042707 8.777206 8.917241 9.606823 14.961782 test 4.816602 8.042711 8.777209 8.91724 9.606822 14.961779 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 16.400021 16.532338 16.632764 16.810903 18.332976 21.124581 test 16.400021 16.532336 16.632764 16.810902 18.332976 21.124582 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.180642 22.38411 22.578568 23.695718 24.446403 26.510358 test 21.180634 22.384108 22.578573 23.695722 24.446407 26.51035 Energy Force Force Force Force Force Force FreeEnergy benchmark -214.29031077 0.0 0.0 0.0 0.0 0.0 0.0 -214.29031077 test -214.29031077 0.0 0.0 0.0 0.0 0.0 0.0 -214.29031077 Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin Spin benchmark 0.0 1.0 2.0 -101.3929 Si Si Si -0.0 0.0 0.0 test 0.0 1.0 2.0 -101.3929 Si Si Si 0.0 0.0 0.0 Total Total d d f f k k k k k k k benchmark 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 0.333 0.667 0.5 test 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 0.333 0.667 0.5 k k k k k k k k k k k benchmark 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 0.25 0.25 0.25 test 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 0.25 0.25 0.25 k k k k k k k k k k k benchmark 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 0.125 0.25 0.0 test 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 0.125 0.25 0.0 k k k k k k k k k k k benchmark 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 0.125 0.625 0.5 test 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 0.125 0.625 0.5 k k k k k k k k k k k benchmark 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 0.5 0.25 0.75 test 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 0.5 0.25 0.75 k k k k k k k k k k k benchmark 0.5 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 test 0.5 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 k k k k k k k k k k k benchmark 0.375 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 test 0.375 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 k k k k k k k k k k k benchmark 0.0 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 test 0.0 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 k k k k k k k k k k k benchmark 0.5 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 test 0.5 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 k p p s s benchmark 0.75 2.69 2.69 1.31 1.31 test 0.75 2.69 2.69 1.31 1.31 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-PBESOL.param .param) 2> test.err.141216.inp=Si-PBESOL.param >&2 && mv $(basename Si-PBESOL.param .param).castep test.out.141216.inp=Si-PBESOL.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBESOL.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBESOL.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. Passed. Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.0 0.0 -6.888296 -6.888213 -3.40015 -3.400142 4.932209 test 0.0 0.0 -6.888296 -6.888213 -3.40015 -3.400142 4.932209 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.932223 5.727734 5.727849 11.450656 11.450709 13.887891 test 4.932223 5.727734 5.727849 11.450656 11.450709 13.887891 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.887929 17.400634 17.400672 19.267717 19.267809 20.100187 test 13.887929 17.400634 17.400672 19.267717 19.26781 20.100187 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.100295 21.690541 21.690575 24.734307 24.734325 28.545299 test 20.100295 21.690541 21.690575 24.734307 24.734325 28.545328 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -7.899529 -6.132327 -3.517873 -2.294999 4.001829 4.306844 test -7.899529 -6.132327 -3.517873 -2.294999 4.001829 4.306844 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 6.847269 7.200524 8.330985 12.141877 12.717786 14.126068 test 6.847269 7.200524 8.330985 12.141876 12.717786 14.126068 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.039684 17.792342 18.362025 19.257758 19.805357 21.787074 test 17.039684 17.792342 18.362024 19.257758 19.805357 21.787074 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.533189 22.891749 24.116915 26.704143 26.762995 -8.65949 test 22.533189 22.891749 24.116915 26.704143 26.762995 -8.65949 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -6.261403 -2.063048 -1.173551 3.390158 3.73125 5.159067 test -6.261403 -2.063048 -1.173551 3.390158 3.73125 5.159067 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.56427 9.086324 10.901084 12.158216 12.798442 14.953101 test 8.56427 9.086323 10.901084 12.158216 12.798442 14.9531 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 15.077099 19.958899 20.408168 22.104691 22.245835 22.64744 test 15.077099 19.958899 20.408168 22.104691 22.245835 22.64744 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.924384 26.170732 26.206104 27.617294 -8.848695 -6.406704 test 23.924384 26.170733 26.206105 27.617293 -8.848695 -6.406704 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.719903 -0.719903 2.436779 3.952457 3.952457 8.180471 test -0.719903 -0.719903 2.436779 3.952457 3.952457 8.180471 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.808041 11.933835 11.933835 12.055023 12.055023 13.424337 test 11.80804 11.933835 11.933835 12.055023 12.055023 13.424337 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.786571 20.867708 22.96398 22.96398 23.30465 23.30465 test 20.786571 20.867708 22.96398 22.96398 23.30465 23.30465 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.966242 28.300218 28.300231 -9.508494 -5.347954 -0.603234 test 26.966241 28.300218 28.300218 -9.508494 -5.347954 -0.603234 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.603234 2.610133 4.072887 4.072887 8.312538 9.551998 test -0.603234 2.610133 4.072887 4.072887 8.312538 9.551998 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.551998 10.270367 14.285023 14.942625 14.942625 18.090235 test 9.551998 10.270367 14.285023 14.942625 14.942625 18.090236 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.560659 19.560659 23.445043 25.356951 26.32859 26.32859 test 19.560659 19.560659 23.445043 25.356951 26.32859 26.32859 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.976021 27.976021 -10.412817 -3.345313 -0.261703 -0.261703 test 27.976021 27.976021 -10.412817 -3.345313 -0.261703 -0.261703 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.730011 4.077305 4.077305 7.47137 8.143466 8.143466 test 2.730011 4.077305 4.077305 7.47137 8.143466 8.143466 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.557489 12.385766 15.67386 15.67386 18.9416 18.9416 test 9.557489 12.385766 15.67386 15.67386 18.9416 18.9416 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.014496 20.529248 26.626767 26.626767 27.47316 27.47316 test 19.014496 20.529248 26.626767 26.626767 27.47316 27.47316 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 29.711796 -11.004317 -1.029446 0.230745 0.230745 3.144734 test 29.711796 -11.004317 -1.029446 0.230745 0.230745 3.144734 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.522126 3.522126 5.399068 8.244083 8.244083 9.320119 test 3.522126 3.522126 5.399067 8.244083 8.244083 9.320119 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.319071 13.194021 13.194021 17.095286 22.519128 22.519128 test 11.319071 13.194022 13.194022 17.095286 22.519128 22.519128 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.575025 26.316173 26.316173 27.104401 27.104401 28.738929 test 22.575025 26.316173 26.316173 27.104401 27.104401 28.738929 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -11.11931 0.551066 0.551066 0.551066 3.083586 3.083586 test -11.119311 0.551065 0.551065 0.551065 3.083586 3.083586 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.083586 4.187055 8.697758 8.814731 8.814731 11.924746 test 3.083586 4.187055 8.697758 8.814731 8.814731 11.924747 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.924746 11.924746 15.778279 25.635178 25.635178 25.635178 test 11.924747 11.924747 15.778279 25.635178 25.635178 25.635178 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.060955 26.060955 26.060955 27.041925 27.041925 -10.964678 test 26.060955 26.060955 26.060955 27.041925 27.041925 -10.964678 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.722809 -0.305986 -0.305986 2.577088 4.258354 4.258354 test -0.72281 -0.305986 -0.305986 2.577087 4.258353 4.258353 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.106404 7.424971 9.125146 9.586379 12.399655 12.399655 test 5.106404 7.424972 9.125146 9.586379 12.399656 12.399656 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.970482 17.754167 21.825347 21.825347 23.717942 23.767306 test 12.970482 17.754167 21.825347 21.825347 23.717942 23.767306 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.555911 27.806077 27.806077 28.627114 -10.178235 -2.835377 test 25.555912 27.806076 27.806076 28.627114 -10.178235 -2.835377 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -1.417294 -1.417294 1.733979 3.833177 6.35817 6.35817 test -1.417294 -1.417294 1.73398 3.833178 6.35817 6.35817 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.800198 10.059906 11.827468 13.880804 13.880804 14.606906 test 8.800198 10.059906 11.827468 13.880805 13.880805 14.606906 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 18.272642 18.272642 19.928551 21.288107 22.074777 26.680265 test 18.272642 18.272642 19.928551 21.288107 22.074777 26.680265 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 28.416925 28.561817 28.561818 -8.853922 -5.013926 -2.148663 test 28.416924 28.561817 28.561817 -8.853922 -5.013927 -2.148664 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.148663 1.268141 2.239601 8.739662 8.739662 11.321055 test -2.148664 1.268141 2.239601 8.739662 8.739662 11.321055 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.72916 13.85522 14.332608 14.332608 16.622506 16.959045 test 11.72916 13.85522 14.332608 14.332608 16.622506 16.959044 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.327908 17.327908 19.964666 24.680396 25.176977 25.176978 test 17.327909 17.327909 19.964666 24.680396 25.176977 25.176977 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.447594 26.568965 -7.095736 -7.095661 -2.399966 -2.399966 test 25.447593 26.568965 -7.095736 -7.095662 -2.399966 -2.399966 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 1.393152 1.393215 10.524136 10.524136 12.444906 12.444906 test 1.393152 1.393215 10.524136 10.524136 12.444906 12.444906 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.412131 13.412216 13.875034 13.875045 20.164133 20.164145 test 13.41213 13.412216 13.875034 13.875045 20.164132 20.164144 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.43476 20.43476 21.101078 21.101078 22.239043 22.239232 test 20.43476 20.43476 21.101078 21.101078 22.239043 22.239232 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.980771 -6.981137 -6.981056 -2.955781 -2.955775 2.660666 test 27.98079 -6.981137 -6.981056 -2.955781 -2.955775 2.660666 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.660717 8.550543 8.550593 11.52045 11.520493 13.75772 test 2.660717 8.550542 8.550593 11.52045 11.520492 13.75772 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.757761 16.664636 16.6647 18.440668 18.440668 19.921042 test 13.757761 16.664636 16.664699 18.440668 18.440668 19.921042 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.921133 22.961801 22.96181 23.981592 23.98167 25.656105 test 19.921134 22.961801 22.96181 23.981593 23.981671 25.65608 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -6.888296 -6.888213 -3.40015 -3.400142 4.932209 4.932223 test -6.888296 -6.888213 -3.40015 -3.400142 4.932209 4.932223 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.727734 5.727849 11.450656 11.450709 13.887891 13.887929 test 5.727734 5.727849 11.450656 11.450709 13.887891 13.887929 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.400634 17.400672 19.267717 19.267809 20.100187 20.100295 test 17.400634 17.400672 19.267717 19.26781 20.100187 20.100295 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.690541 21.690575 24.734307 24.734325 28.545291 -7.283378 test 21.690541 21.690575 24.734307 24.734325 28.545306 -7.283378 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -6.520686 -3.736949 -2.622536 3.028538 4.93279 6.881919 test -6.520687 -3.736949 -2.622536 3.028538 4.932789 6.881919 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 7.176597 10.138114 11.241465 13.940457 15.168668 16.588017 test 7.176597 10.138114 11.241465 13.940457 15.168668 16.588017 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.51973 18.488855 18.793757 20.260326 20.722213 21.442318 test 17.51973 18.488855 18.793757 20.260326 20.722214 21.442318 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.610751 23.923742 24.996052 26.789819 -7.492527 -6.470089 test 23.61075 23.923742 24.996052 26.789799 -7.492528 -6.470089 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.853944 -1.965503 1.923437 4.816605 8.042716 8.777215 test -3.853944 -1.965503 1.923437 4.816605 8.042716 8.777214 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.917247 9.606827 14.961784 16.40002 16.532342 16.632772 test 8.917247 9.606827 14.961783 16.40002 16.532342 16.632772 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 16.810904 18.332981 21.124589 21.180635 22.384106 22.578572 test 16.810904 18.332981 21.124589 21.180635 22.384107 22.578573 Eigenvalue Eigenvalue Eigenvalue Energy Force Force Force Force benchmark 23.69572 24.446408 26.510351 -214.29031076 0.0 0.0 0.0 0.0 test 23.69572 24.446408 26.510351 -214.29031076 0.0 0.0 0.0 0.0 Force Force FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo benchmark 0.0 0.0 -214.29031076 0.0 1.0 2.0 -101.3929 Si test 0.0 0.0 -214.29031076 0.0 1.0 2.0 -101.3929 Si Species Species Total Total d d f f k k k k benchmark Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 test Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 k k k k k k k k k k k benchmark 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 test 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 k k k k k k k k k k k benchmark 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 test 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 k k k k k k k k k k k benchmark 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 test 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 k k k k k k k k k k k p benchmark 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 2.69 test 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 2.69 p s s benchmark 2.69 1.31 1.31 test 2.69 1.31 1.31 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-RPBE-spin.param .param) 2> test.err.141216.inp=Si-RPBE-spin.param >&2 && mv $(basename Si-RPBE-spin.param .param).castep test.out.141216.inp=Si-RPBE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-RPBE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-RPBE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. Passed. AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3e-06 0.0 0.0 -6.883151 -6.882846 -3.306954 -3.306919 test 1.3e-05 0.0 0.0 -6.883151 -6.882846 -3.306954 -3.306919 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.115784 5.115872 5.795802 5.796277 11.492527 11.492654 test 5.115786 5.115873 5.795798 5.796273 11.492526 11.492653 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.974874 13.975115 17.708812 17.70894 19.619045 19.619415 test 13.974874 13.975115 17.708818 17.708946 19.619045 19.619415 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.114314 20.114689 21.685077 21.685087 24.986827 24.986889 test 20.114313 20.114688 21.685076 21.685086 24.986826 24.986889 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 28.813422 -7.887856 -6.103321 -3.433665 -2.241917 4.177283 test 28.813539 -7.887856 -6.103321 -3.433665 -2.241917 4.177283 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.411073 6.977698 7.278731 8.403894 12.196209 12.833423 test 4.41107 6.977698 7.278728 8.403894 12.196206 12.833424 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.483407 17.082694 17.952093 18.510915 19.418342 20.014306 test 14.483412 17.082692 17.952093 18.510917 19.418344 20.014306 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.906219 22.614353 23.101679 24.336774 26.950079 27.056266 test 21.906218 22.614351 23.101682 24.33677 26.950079 27.056264 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -8.645605 -6.188166 -2.031671 -1.168213 3.492976 3.879042 test -8.645605 -6.188166 -2.03167 -1.168212 3.492974 3.87904 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.227895 8.744432 9.236886 11.115983 12.298746 12.956388 test 5.227892 8.74443 9.236887 11.115983 12.298747 12.956389 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 15.021835 15.192927 20.248337 20.595417 22.288384 22.423369 test 15.021833 15.192929 20.248337 20.59542 22.288382 22.423368 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.696854 24.005335 26.39588 26.414252 27.899871 -8.832497 test 22.696852 24.005332 26.395881 26.414253 27.899876 -8.832497 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -6.321702 -0.733368 -0.733368 2.556652 4.043829 4.043829 test -6.321702 -0.733367 -0.733367 2.55665 4.043825 4.043825 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.597313 11.982107 11.982107 12.08412 12.149395 12.149395 test 8.597315 11.982105 11.982105 12.084127 12.149394 12.149394 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.562195 21.032817 21.096151 23.204364 23.204364 23.37623 test 13.562194 21.032821 21.096151 23.204363 23.204363 23.376225 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.37623 27.414182 28.386476 28.386492 -9.472536 -5.285958 test 23.376225 27.414194 28.386478 28.386502 -9.472536 -5.285958 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.616125 -0.616125 2.727905 4.15135 4.15135 8.66688 test -0.616124 -0.616124 2.727903 4.151346 4.151346 8.66688 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.645305 9.645305 10.538254 14.534416 14.990133 14.990133 test 9.645303 9.645303 10.538259 14.534421 14.990131 14.990131 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 18.285838 19.772859 19.772859 23.994608 25.561458 26.370376 test 18.285838 19.772857 19.772857 23.994616 25.56146 26.370374 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.370376 28.069275 28.069275 -10.362997 -3.310453 -0.274346 test 26.370374 28.069276 28.069277 -10.362997 -3.310452 -0.274343 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.274346 2.833862 4.121699 4.121699 7.579077 8.260989 test -0.274343 2.83386 4.121695 4.121695 7.579077 8.260988 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.260989 10.003251 12.752034 15.814176 15.814176 19.088066 test 8.260988 10.003255 12.752039 15.814171 15.814171 19.088067 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.088066 19.243405 21.037917 26.659893 26.659893 27.586054 test 19.088067 19.243406 21.037925 26.659893 26.659893 27.586054 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.586054 29.892532 -10.948008 -1.022223 0.214416 0.214416 test 27.586054 29.892535 -10.948008 -1.022221 0.214419 0.214419 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.214907 3.554517 3.554517 5.453029 8.341147 8.341147 test 3.214903 3.554513 3.554513 5.453027 8.341145 8.341145 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.823656 11.684166 13.424744 13.424744 17.71459 22.628104 test 9.823664 11.684165 13.42474 13.42474 17.7146 22.628104 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.628104 22.745455 26.372287 26.372287 27.212145 27.212145 test 22.628104 22.745456 26.372287 26.372287 27.212145 27.212145 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 28.887236 -11.058175 0.528631 0.528631 0.528631 3.122525 test 28.887237 -11.058175 0.528635 0.528635 0.528635 3.12252 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.122525 3.122525 4.248039 8.855848 8.855848 9.255809 test 3.12252 3.12252 4.248036 8.855847 8.855847 9.255818 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.22067 12.22067 12.22067 16.483888 25.751236 25.751236 test 12.220666 12.220666 12.220666 16.483902 25.751238 25.751238 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.751236 26.236579 26.236579 26.236579 27.020532 27.020532 test 25.751238 26.236579 26.236579 26.236579 27.02053 27.02053 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -10.909827 -0.736491 -0.306856 -0.306856 2.671644 4.278 test -10.909827 -0.736489 -0.306854 -0.306854 2.67164 4.277997 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.278 5.175026 7.565198 9.165851 10.083998 12.681741 test 4.277997 5.175023 7.565197 9.16585 10.084006 12.681736 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.681741 13.284011 18.3088 21.971747 21.971747 23.722316 test 12.681736 13.284012 18.308809 21.971748 21.971748 23.722315 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.884965 25.690315 27.930406 27.930406 28.671959 -10.131199 test 23.884965 25.690317 27.930406 27.930407 28.671958 -10.131199 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.846391 -1.402873 -1.402873 1.896023 4.034268 6.370751 test -2.84639 -1.402873 -1.402873 1.896021 4.034266 6.370748 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 6.370751 8.882766 10.099058 12.247888 14.102923 14.102923 test 6.370748 8.882766 10.099057 12.247896 14.102918 14.102918 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.987938 18.455721 18.455721 19.945938 21.423906 22.399346 test 14.987944 18.455723 18.455723 19.945937 21.423905 22.399348 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.895636 28.569912 28.641234 28.641234 -8.818048 -5.014094 test 26.89564 28.569913 28.641235 28.641235 -8.818048 -5.014093 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.126913 -2.126913 1.470522 2.473249 8.751887 8.751887 test -2.126912 -2.126912 1.470521 2.473247 8.751884 8.751884 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.423046 11.764868 14.169046 14.36549 14.36549 16.648241 test 11.423047 11.764867 14.169052 14.365488 14.365488 16.64824 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.33899 17.668308 17.668308 20.152942 24.993913 25.381399 test 17.338998 17.668308 17.668308 20.152941 24.993916 25.381397 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.3814 25.589882 26.816253 -7.077174 -7.076898 -2.375951 test 25.381397 25.589882 26.816251 -7.077174 -7.076897 -2.37595 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.375951 1.619838 1.620089 10.520748 10.520748 12.519804 test -2.37595 1.619837 1.620087 10.520742 10.520742 12.519807 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.519804 13.582504 13.582981 13.906557 13.906617 20.470727 test 12.519807 13.582507 13.582984 13.906556 13.906616 20.470736 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.470801 20.776451 20.776451 21.285327 21.285327 22.577336 test 20.47081 20.776451 20.776451 21.285323 21.285323 22.577333 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.578085 27.991688 -6.967666 -6.967365 -2.889266 -2.88924 test 22.578082 27.991609 -6.967666 -6.967364 -2.889266 -2.88924 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.844336 2.844537 8.615803 8.615981 11.576485 11.576573 test 2.844335 2.844536 8.6158 8.615978 11.576485 11.576573 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.852701 13.852943 16.742896 16.743146 18.72926 18.729284 test 13.852702 13.852943 16.742897 16.743147 18.729264 18.729288 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.221659 20.222017 23.125975 23.126013 24.278692 24.279053 test 20.221658 20.222016 23.125975 23.126013 24.27869 24.27905 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.775396 -6.883151 -6.882846 -3.306954 -3.306919 5.115784 test 25.775488 -6.883151 -6.882846 -3.306954 -3.306919 5.115786 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.115872 5.795802 5.796277 11.492528 11.492654 13.974874 test 5.115873 5.795798 5.796273 11.492526 11.492653 13.974874 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.975115 17.708812 17.70894 19.619045 19.619415 20.114314 test 13.975115 17.708818 17.708946 19.619045 19.619414 20.114313 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.114689 21.685077 21.685087 24.986827 24.986889 28.813438 test 20.114688 21.685076 21.685086 24.986826 24.986889 28.813493 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -7.276352 -6.507302 -3.633545 -2.56417 3.203402 5.090502 test -7.276352 -6.507301 -3.633545 -2.56417 3.203401 5.090502 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 6.952803 7.275513 10.198571 11.303613 14.039971 15.270573 test 6.9528 7.275511 10.198571 11.303612 14.039971 15.270573 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 16.858319 17.823875 18.509295 18.934843 20.470945 20.984784 test 16.858323 17.823876 18.509293 18.934846 20.470946 20.984785 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.542907 23.774933 24.034417 25.276861 27.059105 -7.486708 test 21.542905 23.774933 24.034415 25.27686 27.059109 -7.486707 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -6.450768 -3.74728 -1.948811 2.133732 4.969911 8.064018 test -6.450768 -3.74728 -1.94881 2.133731 4.969911 8.064012 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.840237 9.031252 9.721798 15.148791 16.551086 16.623596 test 8.840232 9.031254 9.721799 15.148794 16.551084 16.623595 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 16.728458 17.008643 18.461245 21.163644 21.507515 22.728812 test 16.72846 17.008644 18.461247 21.163645 21.507523 22.728813 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.747378 23.994054 24.611124 26.751864 -6.883151 -6.882846 test 22.747374 23.99405 24.61112 26.751866 -6.883151 -6.882846 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.306954 -3.306919 5.115784 5.115871 5.795801 5.796276 test -3.306953 -3.306919 5.115782 5.11587 5.795805 5.79628 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.492527 11.492654 13.974875 13.975115 17.708811 17.70894 test 11.492528 11.492655 13.974875 13.975116 17.708807 17.708936 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.619046 19.619416 20.114314 20.114689 21.685076 21.685086 test 19.619045 19.619415 20.114316 20.11469 21.685077 21.685087 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 24.986827 24.986889 28.813574 -7.887856 -6.103321 -3.433665 test 24.986828 24.98689 28.813417 -7.887856 -6.103321 -3.433665 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.241917 4.177283 4.411072 6.977698 7.27873 8.403894 test -2.241917 4.177283 4.411075 6.977698 7.278734 8.403894 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.196208 12.833423 14.483408 17.082694 17.952093 18.510914 test 12.19621 12.833423 14.483404 17.082697 17.952092 18.510912 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.418342 20.014306 21.90622 22.614352 23.10168 24.336773 test 19.418341 20.014305 21.906221 22.614354 23.101677 24.336777 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.95008 27.056265 -8.645605 -6.188166 -2.031671 -1.168213 test 26.950081 27.056267 -8.645605 -6.188166 -2.031671 -1.168214 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.492975 3.879041 5.227895 8.74443 9.236886 11.115982 test 3.492977 3.879043 5.227898 8.744433 9.236884 11.115982 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.298746 12.956389 15.021835 15.192927 20.248336 20.595418 test 12.298745 12.956388 15.021837 15.192926 20.248336 20.595415 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.288384 22.423368 22.696853 24.005333 26.395881 26.414253 test 22.288385 22.42337 22.696855 24.005335 26.395881 26.414253 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.899873 -8.832497 -6.321702 -0.733368 -0.733368 2.556651 test 27.899869 -8.832497 -6.321702 -0.733369 -0.733369 2.556653 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.043828 4.043828 8.597311 11.982106 11.982106 12.08412 test 4.043832 4.043832 8.59731 11.982108 11.982108 12.084113 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.149396 12.149396 13.562195 21.032819 21.096149 23.204364 test 12.149397 12.149397 13.562196 21.032815 21.096151 23.204363 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.204364 23.376229 23.376229 27.414184 28.386478 28.386482 test 23.204363 23.376235 23.376235 27.414172 28.386477 28.386483 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -9.472536 -5.285958 -0.616125 -0.616125 2.727904 4.151349 test -9.472536 -5.285958 -0.616126 -0.616126 2.727906 4.151353 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.151349 8.666878 9.645304 9.645304 10.538255 14.534417 test 4.151353 8.666877 9.645306 9.645306 10.538251 14.534413 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.990133 14.990133 18.285838 19.772859 19.772859 23.994608 test 14.990135 14.990135 18.285839 19.772861 19.772861 23.994601 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.561457 26.370376 26.370376 28.069274 28.069274 -10.362997 test 25.561455 26.370378 26.370378 28.069275 28.069275 -10.362996 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.310453 -0.274345 -0.274345 2.833861 4.121698 4.121698 test -3.310453 -0.274346 -0.274346 2.833864 4.121702 4.121702 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 7.579076 8.260989 8.260989 10.003251 12.752035 15.814175 test 7.579077 8.260991 8.260991 10.003247 12.75203 15.81418 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 15.814175 19.088067 19.088067 19.243404 21.037917 26.659894 test 15.81418 19.088066 19.088066 19.243404 21.03791 26.659894 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.659894 27.586052 27.586053 29.892532 -10.948008 -1.022222 test 26.659894 27.586053 27.586053 29.892529 -10.948008 -1.022223 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.214417 0.214417 3.214906 3.554516 3.554516 5.453028 test 0.214415 0.214415 3.214909 3.554521 3.554521 5.45303 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.341147 8.341147 9.823657 11.684165 13.424743 13.424743 test 8.341149 8.341149 9.82365 11.684165 13.424746 13.424746 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.714588 22.628104 22.628104 22.745455 26.372288 26.372288 test 17.71458 22.628104 22.628104 22.745455 26.372288 26.372288 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.212144 27.212144 28.887237 -11.058175 0.528632 0.528632 test 27.212146 27.212146 28.887236 -11.058175 0.528629 0.528629 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.528632 3.122524 3.122524 3.122524 4.248038 8.855848 test 0.528629 3.122529 3.122529 3.122529 4.248041 8.85585 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.855848 9.25581 12.220669 12.220669 12.220669 16.483886 test 8.85585 9.255802 12.220672 12.220672 12.220672 16.483876 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.751239 25.751239 25.751239 26.236577 26.236577 26.236577 test 25.751235 25.751235 25.751235 26.236579 26.236579 26.236579 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.020531 27.020531 -10.909827 -0.73649 -0.306855 -0.306855 test 27.020534 27.020534 -10.909826 -0.736492 -0.306856 -0.306856 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.671643 4.277999 4.277999 5.175025 7.565198 9.165851 test 2.671647 4.278003 4.278003 5.175027 7.565199 9.165853 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 10.083999 12.68174 12.68174 13.28401 18.308798 21.971748 test 10.083991 12.681743 12.681743 13.28401 18.308792 21.971747 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.971748 23.722316 23.884964 25.690317 27.930405 27.930406 test 21.971747 23.722318 23.884966 25.690314 27.930406 27.930406 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 28.671958 -10.131199 -2.846391 -1.402873 -1.402873 1.896022 test 28.67196 -10.131199 -2.846391 -1.402873 -1.402873 1.896025 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.034267 6.37075 6.37075 8.882766 10.099058 12.247889 test 4.034269 6.370753 6.370753 8.882767 10.09906 12.247882 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.102921 14.102921 14.987937 18.455722 18.455722 19.945938 test 14.102926 14.102926 14.987932 18.45572 18.45572 19.94594 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.423905 22.399344 26.895639 28.56991 28.641234 28.641234 test 21.423908 22.399344 26.895633 28.569911 28.641234 28.641234 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -8.818048 -5.014094 -2.126913 -2.126913 1.470522 2.473248 test -8.818048 -5.014094 -2.126913 -2.126913 1.470523 2.473249 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.751886 8.751886 11.423047 11.764868 14.169047 14.365489 test 8.751889 8.751889 11.423046 11.764871 14.169041 14.365491 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.365489 16.648241 17.338989 17.668309 17.668309 20.152942 test 14.365491 16.648243 17.338984 17.668308 17.668308 20.152943 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 24.993911 25.381399 25.3814 25.589883 26.816251 -7.077174 test 24.993909 25.381401 25.381401 25.589883 26.816254 -7.077174 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -7.076897 -2.375951 -2.375951 1.619837 1.620088 10.520746 test -7.076897 -2.37595 -2.37595 1.619839 1.620089 10.520752 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 10.520746 12.519805 12.519805 13.582505 13.582981 13.906557 test 10.520752 12.519802 12.519802 13.582502 13.582979 13.906559 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.906617 20.470727 20.470801 20.776454 20.776454 21.285325 test 13.906619 20.470719 20.470794 20.776451 20.776451 21.28533 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.285325 22.577335 22.578084 27.991512 -6.967666 -6.967365 test 21.28533 22.577339 22.578088 27.991773 -6.967666 -6.967364 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.889266 -2.88924 2.844335 2.844536 8.615802 8.61598 test -2.889266 -2.88924 2.844336 2.844537 8.615805 8.615983 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.576485 11.576573 13.852702 13.852943 16.742896 16.743146 test 11.576486 11.576574 13.852702 13.852943 16.742895 16.743145 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 18.729259 18.729283 20.22166 20.222018 23.125973 23.126011 test 18.729256 18.72928 20.221661 20.222018 23.125974 23.126012 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 24.278691 24.279052 25.775478 -6.883151 -6.882846 -3.306954 test 24.278694 24.279055 25.775484 -6.883151 -6.882846 -3.306953 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.306919 5.115784 5.115871 5.795801 5.796276 11.492527 test -3.306919 5.115782 5.11587 5.795805 5.79628 11.492528 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.492654 13.974875 13.975115 17.708811 17.70894 19.619046 test 11.492655 13.974875 13.975116 17.708807 17.708936 19.619045 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.619416 20.114314 20.114689 21.685076 21.685086 24.986827 test 19.619415 20.114316 20.11469 21.685077 21.685087 24.986828 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 24.986889 28.813457 -7.276352 -6.507301 -3.633546 -2.56417 test 24.98689 28.813533 -7.276352 -6.507301 -3.633545 -2.56417 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.203401 5.090502 6.952802 7.275512 10.198571 11.303613 test 3.203402 5.090502 6.952805 7.275514 10.198572 11.303614 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.039971 15.270573 16.858318 17.823875 18.509294 18.934843 test 14.039971 15.270573 16.858315 17.823874 18.509296 18.934842 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.470945 20.984784 21.542907 23.774932 24.034417 25.276862 test 20.470944 20.984784 21.542908 23.774933 24.034419 25.276864 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.059106 -7.486707 -6.450768 -3.74728 -1.948811 2.133731 test 27.059102 -7.486707 -6.450768 -3.74728 -1.948811 2.133733 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.969911 8.064016 8.840235 9.031252 9.721799 15.148792 test 4.969911 8.064022 8.840239 9.03125 9.721798 15.14879 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 16.551086 16.623596 16.72846 17.008641 18.461245 21.163644 test 16.551088 16.623597 16.728457 17.008641 18.461244 21.163644 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.507517 22.728815 22.747375 23.994052 24.611123 26.751863 test 21.507509 22.728812 22.747381 23.994057 24.611127 26.751862 Energy Force Force Force Force Force Force FreeEnergy benchmark -214.82778529 0.0 0.0 0.0 0.0 0.0 0.0 -214.82778529 test -214.82778527 0.0 0.0 0.0 0.0 0.0 0.0 -214.82778527 Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin Spin benchmark 0.0 1.0 2.0 -102.2146 Si Si Si -0.0 -0.0 -0.0 test 0.0 1.0 2.0 -102.2146 Si Si Si -0.0 -0.0 -0.0 Total Total d d f f k k k k k k k benchmark 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 0.333 0.667 0.5 test 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 0.333 0.667 0.5 k k k k k k k k k k k benchmark 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 0.25 0.25 0.25 test 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 0.25 0.25 0.25 k k k k k k k k k k k benchmark 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 0.125 0.25 0.0 test 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 0.125 0.25 0.0 k k k k k k k k k k k benchmark 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 0.125 0.625 0.5 test 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 0.125 0.625 0.5 k k k k k k k k k k k benchmark 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 0.5 0.25 0.75 test 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 0.5 0.25 0.75 k k k k k k k k k k k benchmark 0.5 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 test 0.5 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 k k k k k k k k k k k benchmark 0.375 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 test 0.375 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 k k k k k k k k k k k benchmark 0.0 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 test 0.0 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 k k k k k k k k k k k benchmark 0.5 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 test 0.5 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 k p p s s benchmark 0.75 2.69 2.69 1.31 1.31 test 0.75 2.69 2.69 1.31 1.31 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-WC.param .param) 2> test.err.141216.inp=Si-WC.param >&2 && mv $(basename Si-WC.param .param).castep test.out.141216.inp=Si-WC.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-WC.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-WC.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. Passed. Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.0 0.0 -6.907679 -6.907646 -3.417571 -3.417562 4.907803 test 0.0 0.0 -6.90768 -6.907646 -3.417571 -3.417562 4.907803 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.907824 5.722265 5.722358 11.430428 11.430512 13.873836 test 4.907824 5.722265 5.722358 11.430428 11.430512 13.873836 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.873839 17.371937 17.371988 19.249003 19.249063 20.08551 test 13.873839 17.371937 17.371988 19.249004 19.249063 20.085509 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.085662 21.669146 21.669283 24.715135 24.715135 28.532955 test 20.085662 21.669145 21.669282 24.715135 24.715136 28.533003 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -7.918339 -6.151372 -3.535884 -2.313822 3.982612 4.295188 test -7.91834 -6.151372 -3.535885 -2.313823 3.982611 4.295188 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 6.829212 7.192415 8.311682 12.124614 12.701098 14.10002 test 6.829212 7.192415 8.311682 12.124614 12.701097 14.10002 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.029795 17.768853 18.334928 19.236826 19.787467 21.76965 test 17.029795 17.768853 18.334927 19.236826 19.787467 21.76965 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.512456 22.86595 24.106587 26.69223 26.743001 -8.678529 test 22.512456 22.86595 24.106587 26.69223 26.743002 -8.678529 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -6.279637 -2.083787 -1.19557 3.377013 3.719397 5.149094 test -6.279637 -2.083788 -1.19557 3.377013 3.719397 5.149094 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.549724 9.061905 10.880575 12.139627 12.781491 14.941001 test 8.549723 9.061905 10.880575 12.139627 12.78149 14.941001 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 15.05239 19.931632 20.383786 22.088955 22.225778 22.634648 test 15.05239 19.931632 20.383785 22.088955 22.225778 22.634648 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.907152 26.150919 26.191708 27.593345 -8.867189 -6.424767 test 23.907152 26.150919 26.191708 27.593345 -8.867189 -6.424767 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.744192 -0.744192 2.421837 3.947272 3.947272 8.152825 test -0.744192 -0.744192 2.421837 3.947272 3.947272 8.152825 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.766565 11.91693 11.91693 12.045924 12.045924 13.410926 test 11.766565 11.91693 11.91693 12.045924 12.045924 13.410926 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.755681 20.84081 22.941404 22.941404 23.302686 23.302686 test 20.755682 20.84081 22.941404 22.941404 23.302686 23.302686 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.932108 28.277375 28.277379 -9.526411 -5.366617 -0.627814 test 26.932106 28.277373 28.277373 -9.526412 -5.366617 -0.627814 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.627814 2.596207 4.067614 4.067614 8.286643 9.539583 test -0.627814 2.596207 4.067613 4.067614 8.286643 9.539583 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.539583 10.238674 14.258336 14.930134 14.930134 18.065129 test 9.539583 10.238674 14.258336 14.930134 14.930134 18.065129 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.54732 19.54732 23.409269 25.327357 26.311342 26.311342 test 19.54732 19.54732 23.409269 25.327357 26.311342 26.311342 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.956362 27.956362 -10.43029 -3.365157 -0.287337 -0.287337 test 27.956361 27.956361 -10.430291 -3.365157 -0.287337 -0.287337 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.71679 4.07126 4.07126 7.450444 8.133309 8.133309 test 2.71679 4.07126 4.07126 7.450444 8.133309 8.133309 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.525785 12.355313 15.666381 15.666381 18.920846 18.920846 test 9.525785 12.355313 15.666381 15.666381 18.920846 18.920846 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 18.988444 20.491581 26.606108 26.606108 27.453147 27.453147 test 18.988444 20.491581 26.606108 26.606108 27.453147 27.453147 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 29.680168 -11.021531 -1.052733 0.202477 0.202477 3.135435 test 29.680167 -11.021531 -1.052733 0.202477 0.202477 3.135435 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.516934 3.516934 5.383799 8.23642 8.23642 9.277762 test 3.516934 3.516934 5.383798 8.23642 8.23642 9.277762 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.299902 13.184192 13.184192 17.052549 22.496579 22.496579 test 11.299903 13.184192 13.184192 17.052549 22.496578 22.496578 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.54636 26.294928 26.294928 27.085777 27.085777 28.711049 test 22.54636 26.294928 26.294928 27.085777 27.085777 28.711049 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -11.135699 0.519964 0.519964 0.519964 3.080875 3.080875 test -11.135699 0.519964 0.519964 0.519964 3.080874 3.080874 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.080875 4.177042 8.650866 8.808655 8.808655 11.913742 test 3.080874 4.177041 8.650867 8.808655 8.808655 11.913742 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.913742 11.913742 15.727524 25.602075 25.602075 25.602075 test 11.913742 11.913742 15.727523 25.602075 25.602075 25.602075 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.036911 26.036911 26.036912 27.033586 27.033586 -10.982169 test 26.036911 26.036911 26.036911 27.033586 27.033586 -10.982169 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.749213 -0.330316 -0.330316 2.569906 4.248627 4.248627 test -0.749214 -0.330316 -0.330316 2.569906 4.248627 4.248627 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.093898 7.413861 9.11898 9.543799 12.388967 12.388967 test 5.093898 7.413862 9.11898 9.5438 12.388967 12.388967 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.949033 17.716907 21.79723 21.79723 23.70954 23.751085 test 12.949033 17.716907 21.79723 21.79723 23.70954 23.751084 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.521259 27.784927 27.784927 28.609603 -10.196141 -2.858607 test 25.521259 27.784927 27.784927 28.609603 -10.196141 -2.858608 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -1.437894 -1.437894 1.721833 3.821346 6.34442 6.34442 test -1.437895 -1.437895 1.721833 3.821346 6.344419 6.344419 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.783439 10.053613 11.788785 13.871561 13.871561 14.577091 test 8.783439 10.053613 11.788785 13.871561 13.871561 14.577091 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 18.244242 18.244242 19.921469 21.274931 22.051286 26.64269 test 18.244243 18.244243 19.921469 21.274931 22.051286 26.64269 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 28.390869 28.544756 28.544756 -8.872615 -5.034918 -2.1678 test 28.390869 28.544755 28.544756 -8.872615 -5.034919 -2.1678 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.1678 1.253895 2.225815 8.725927 8.725927 11.302522 test -2.1678 1.253895 2.225815 8.725926 8.725926 11.302521 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.723816 13.819509 14.312125 14.312125 16.616211 16.925719 test 11.723816 13.819509 14.312125 14.312125 16.616211 16.925719 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.310117 17.310117 19.952457 24.649676 25.164659 25.16466 test 17.310117 17.310117 19.952457 24.649675 25.16466 25.16466 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.432958 26.541037 -7.115153 -7.115125 -2.418739 -2.418739 test 25.432958 26.541037 -7.115153 -7.115125 -2.41874 -2.41874 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 1.378432 1.378475 10.520079 10.520079 12.409978 12.409978 test 1.378432 1.378475 10.520079 10.520079 12.409978 12.409978 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.386798 13.386826 13.869289 13.869289 20.129771 20.129799 test 13.386798 13.386826 13.869289 13.869289 20.129771 20.129798 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.417092 20.417092 21.093445 21.093445 22.223868 22.223978 test 20.417092 20.417092 21.093445 21.093445 22.223869 22.223979 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.953242 -7.000363 -7.00033 -2.97368 -2.973674 2.644858 test 27.953249 -7.000363 -7.00033 -2.97368 -2.973674 2.644858 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.64489 8.539079 8.539123 11.498165 11.498237 13.742304 test 2.64489 8.539078 8.539122 11.498165 11.498237 13.742304 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.74231 16.642785 16.642863 18.415298 18.415317 19.907221 test 13.74231 16.642784 16.642863 18.415298 18.415316 19.907222 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.907264 22.942339 22.942356 23.967109 23.967158 25.632017 test 19.907265 22.942339 22.942356 23.967109 23.967158 25.632017 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -6.907679 -6.907646 -3.417571 -3.417562 4.907803 4.907824 test -6.90768 -6.907646 -3.417571 -3.417562 4.907803 4.907824 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.722265 5.722358 11.430428 11.430512 13.873836 13.873839 test 5.722265 5.722358 11.430428 11.430512 13.873836 13.873839 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.371937 17.371988 19.249003 19.249063 20.08551 20.085662 test 17.371937 17.371988 19.249004 19.249063 20.085509 20.085662 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.669146 21.669283 24.715135 24.715136 28.532942 -7.302457 test 21.669145 21.669282 24.715135 24.715135 28.532949 -7.302458 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -6.539946 -3.754083 -2.640913 3.012841 4.913352 6.87173 test -6.539946 -3.754083 -2.640913 3.012841 4.913352 6.87173 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 7.164044 10.117416 11.224763 13.921522 15.152562 16.562888 test 7.164043 10.117416 11.224763 13.921521 15.152562 16.562888 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.49965 18.473846 18.767115 20.244034 20.698424 21.426548 test 17.49965 18.473846 18.767114 20.244034 20.698424 21.426548 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.592863 23.905787 24.981645 26.766707 -7.512109 -6.489246 test 23.592863 23.905787 24.981645 26.766725 -7.51211 -6.489247 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.87099 -1.985171 1.909737 4.798218 8.039064 8.769051 test -3.87099 -1.985171 1.909738 4.798218 8.039063 8.769051 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.889031 9.585307 14.936628 16.372648 16.524117 16.616172 test 8.889031 9.585307 14.936627 16.372649 16.524116 16.616172 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 16.793082 18.310069 21.10099 21.148974 22.364719 22.571306 test 16.793081 18.310069 21.100989 21.148974 22.364719 22.571307 Eigenvalue Eigenvalue Eigenvalue Energy Force Force Force Force benchmark 23.684473 24.430347 26.48755 -214.46483899 0.0 0.0 0.0 0.0 test 23.684473 24.430347 26.48755 -214.46483899 -0.0 0.0 0.0 0.0 Force Force FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo benchmark 0.0 0.0 -214.46483899 0.0 1.0 2.0 -101.4992 Si test 0.0 -0.0 -214.46483899 0.0 1.0 2.0 -101.4992 Si Species Species Total Total d d f f k k k k benchmark Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 test Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 k k k k k k k k k k k benchmark 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 test 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 k k k k k k k k k k k benchmark 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 test 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 k k k k k k k k k k k benchmark 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 test 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 k k k k k k k k k k k p benchmark 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 2.69 test 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 2.69 p s s benchmark 2.69 1.31 1.31 test 2.69 1.31 1.31 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-WC-spin.param .param) 2> test.err.141216.inp=Si-WC-spin.param >&2 && mv $(basename Si-WC-spin.param .param).castep test.out.141216.inp=Si-WC-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-WC-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-WC-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. Passed. AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8e-06 0.0 0.0 -6.907689 -6.907655 -3.417575 -3.417567 test 1.9e-05 0.0 0.0 -6.907689 -6.907655 -3.417575 -3.417567 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.9078 4.907821 5.722261 5.722354 11.430421 11.430506 test 4.907802 4.907823 5.722258 5.722351 11.430419 11.430504 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.873831 13.873834 17.371936 17.371988 19.249007 19.249066 test 13.873832 13.873835 17.371944 17.371996 19.249006 19.249066 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.085502 20.085654 21.669139 21.669276 24.715135 24.715135 test 20.085502 20.085655 21.669135 21.669272 24.715135 24.715135 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 28.532932 -7.918348 -6.15138 -3.53589 -2.313829 3.982609 test 28.532986 -7.918348 -6.15138 -3.53589 -2.313829 3.98261 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.295184 6.829208 7.192411 8.311676 12.124609 12.701093 test 4.295183 6.829209 7.192408 8.311675 12.124606 12.701095 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.100021 17.029788 17.76885 18.334923 19.236822 19.787465 test 14.100028 17.029789 17.768851 18.334928 19.236822 19.787467 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.769647 22.512453 22.865947 24.106587 26.69223 26.743003 test 21.769648 22.512449 22.865951 24.106583 26.69223 26.743007 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -8.678537 -6.279643 -2.083795 -1.195579 3.377008 3.719395 test -8.678537 -6.279643 -2.083795 -1.195578 3.377007 3.719394 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.149089 8.549723 9.061901 10.880574 12.139623 12.781486 test 5.149088 8.549721 9.061902 10.880576 12.139626 12.781487 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.940995 15.052385 19.931632 20.383781 22.088954 22.225777 test 14.940995 15.052386 19.931631 20.383786 22.088954 22.225775 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.634643 23.907148 26.150917 26.191706 27.593344 -8.867197 test 22.634643 23.907148 26.150916 26.191707 27.593352 -8.867198 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -6.424772 -0.744202 -0.744202 2.421833 3.947269 3.947269 test -6.424772 -0.744201 -0.744201 2.421831 3.947267 3.947267 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.15283 11.766561 11.916925 11.916925 12.04592 12.04592 test 8.152832 11.766568 11.916922 11.916922 12.045922 12.045922 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.41092 20.755681 20.840805 22.941405 22.941405 23.302683 test 13.41092 20.755676 20.84081 22.941408 22.941408 23.30268 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.302683 26.932109 28.277365 28.277374 -9.526419 -5.366623 test 23.30268 26.932129 28.277368 28.277391 -9.526419 -5.366623 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.627824 -0.627824 2.596202 4.06761 4.06761 8.286647 test -0.627823 -0.627823 2.596201 4.067608 4.067608 8.286648 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.539579 9.539579 10.238671 14.258332 14.930129 14.930129 test 9.53958 9.53958 10.238675 14.258338 14.930128 14.930128 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 18.065125 19.54732 19.54732 23.409274 25.327354 26.311337 test 18.065121 19.54732 19.54732 23.409284 25.327354 26.311339 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.311337 27.956355 27.956355 -10.430297 -3.365165 -0.287347 test 26.311339 27.956352 27.956353 -10.430297 -3.365164 -0.287346 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.287347 2.716785 4.071256 4.071256 7.450438 8.133307 test -0.287346 2.716783 4.071253 4.071253 7.450437 8.133307 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.133307 9.525789 12.355314 15.66638 15.66638 18.920842 test 8.133307 9.525793 12.35532 15.666377 15.666377 18.920844 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 18.920842 18.988442 20.491584 26.606101 26.606101 27.453141 test 18.920844 18.988442 20.491591 26.606105 26.606105 27.453137 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.453141 29.680163 -11.021538 -1.052742 0.202467 0.202467 test 27.453138 29.680165 -11.021538 -1.052741 0.202468 0.202468 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.13543 3.51693 3.51693 5.383791 8.236416 8.236416 test 3.135428 3.516926 3.516926 5.383789 8.236418 8.236418 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.277765 11.299907 13.184195 13.184195 17.052555 22.496574 test 9.277773 11.299907 13.184191 13.184191 17.052567 22.496574 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.496574 22.546356 26.294922 26.294922 27.085771 27.085771 test 22.496574 22.546354 26.294924 26.294924 27.085769 27.085769 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 28.711044 -11.135705 0.519953 0.519953 0.519953 3.080871 test 28.711043 -11.135705 0.519955 0.519955 0.519955 3.080867 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.080871 3.080871 4.177034 8.65087 8.80865 8.80865 test 3.080867 3.080867 4.177031 8.650878 8.808652 8.808652 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.913747 11.913747 11.913747 15.72753 25.602071 25.602071 test 11.913742 11.913742 11.913742 15.727545 25.602072 25.602072 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.602071 26.036906 26.036906 26.036906 27.033578 27.033578 test 25.602072 26.0369 26.036901 26.036901 27.033584 27.033584 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -10.982176 -0.749224 -0.330325 -0.330325 2.569903 4.248621 test -10.982176 -0.749223 -0.330324 -0.330324 2.569901 4.248618 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.248621 5.093891 7.413859 9.118975 9.543802 12.388971 test 4.248618 5.093889 7.41386 9.118977 9.54381 12.388967 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.388971 12.949035 17.716912 21.797226 21.797226 23.709533 test 12.388967 12.949038 17.716921 21.797225 21.797225 23.709537 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.751078 25.521255 27.784922 27.784922 28.609596 -10.196148 test 23.751078 25.521256 27.784919 27.784919 28.609598 -10.196148 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.858618 -1.437903 -1.437903 1.721831 3.821346 6.344413 test -2.858617 -1.437902 -1.437902 1.72183 3.821345 6.34441 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 6.344413 8.783432 10.053608 11.788786 13.871564 13.871564 test 6.34441 8.783431 10.05361 11.788793 13.871559 13.871559 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.577093 18.244239 18.244239 19.921463 21.274925 22.051288 test 14.577102 18.24424 18.24424 19.921466 21.274924 22.05129 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.642688 28.390866 28.54475 28.54475 -8.872623 -5.034928 test 26.642691 28.390871 28.544748 28.544749 -8.872623 -5.034928 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.167808 -2.167808 1.253895 2.225815 8.72592 8.72592 test -2.167808 -2.167808 1.253895 2.225816 8.725917 8.725917 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.302514 11.72381 13.819507 14.31212 14.31212 16.616205 test 11.302515 11.723813 13.819515 14.312115 14.312115 16.616208 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 16.92572 17.31012 17.31012 19.952452 24.649676 25.16466 test 16.92573 17.310122 17.310122 19.952452 24.649681 25.164658 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.16466 25.432954 26.541036 -7.115162 -7.115134 -2.418747 test 25.164659 25.432956 26.541031 -7.115162 -7.115134 -2.418747 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.418747 1.378432 1.378475 10.520073 10.520073 12.409972 test -2.418747 1.378432 1.378475 10.520068 10.520068 12.40997 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.409972 13.386792 13.38682 13.869283 13.869283 20.129769 test 12.40997 13.386796 13.386824 13.869286 13.869286 20.129782 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.129797 20.417096 20.417096 21.093445 21.093445 22.223869 test 20.12981 20.417099 20.417099 21.093439 21.093439 22.223864 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.223979 27.953232 -7.000372 -7.000339 -2.973686 -2.97368 test 22.223974 27.953224 -7.000372 -7.000339 -2.973686 -2.97368 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.644857 2.644888 8.539074 8.539118 11.498159 11.498231 test 2.644857 2.644889 8.539072 8.539116 11.498157 11.498229 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.742298 13.742304 16.642778 16.642856 18.415298 18.415316 test 13.742301 13.742307 16.64278 16.642858 18.415304 18.415323 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.907223 19.907266 22.942337 22.942353 23.967111 23.96716 test 19.907223 19.907266 22.942337 22.942354 23.967108 23.967157 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.632011 -6.907689 -6.907655 -3.417575 -3.417567 4.9078 test 25.632011 -6.907689 -6.907655 -3.417575 -3.417567 4.907802 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.907821 5.722261 5.722354 11.430421 11.430506 13.873831 test 4.907823 5.722258 5.722351 11.430419 11.430504 13.873832 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.873834 17.371936 17.371988 19.249007 19.249066 20.085502 test 13.873835 17.371944 17.371996 19.249006 19.249066 20.085502 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.085654 21.669139 21.669276 24.715135 24.715135 28.53295 test 20.085655 21.669135 21.669272 24.715135 24.715135 28.532968 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -7.302466 -6.539955 -3.754087 -2.640919 3.01284 4.913349 test -7.302467 -6.539955 -3.754087 -2.640919 3.01284 4.91335 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 6.871726 7.164039 10.11741 11.224758 13.921516 15.152557 test 6.871724 7.164038 10.117409 11.224756 13.921518 15.152559 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 16.562887 17.499651 18.47384 18.767109 20.244032 20.698425 test 16.562893 17.499653 18.473839 18.767112 20.244035 20.698424 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.426544 23.592862 23.905783 24.981645 26.766689 -7.512118 test 21.426543 23.592861 23.90578 24.981643 26.7667 -7.512118 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -6.489255 -3.870994 -1.985179 1.909737 4.798215 8.039059 test -6.489255 -3.870994 -1.985179 1.909737 4.798216 8.039055 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.769046 8.889025 9.585303 14.936622 16.372651 16.524109 test 8.769043 8.889026 9.585304 14.936627 16.372652 16.524111 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 16.616166 16.793079 18.310063 21.100982 21.148973 22.364723 test 16.616165 16.793081 18.310064 21.100981 21.148985 22.364726 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.571307 23.684474 24.430346 26.487548 -6.907689 -6.907655 test 22.571301 23.684468 24.430342 26.487551 -6.907689 -6.907655 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.417576 -3.417567 4.9078 4.907821 5.722258 5.722351 test -3.417576 -3.417567 4.907798 4.907819 5.72226 5.722353 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.430418 11.430503 13.873832 13.873835 17.371939 17.37199 test 11.43042 11.430504 13.87383 13.873833 17.371932 17.371983 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.249006 19.249065 20.085501 20.085654 21.669135 21.669272 test 19.249007 19.249067 20.0855 20.085653 21.669138 21.669275 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 24.715134 24.715134 28.533003 -7.918348 -6.15138 -3.53589 test 24.715134 24.715134 28.532931 -7.918349 -6.15138 -3.53589 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.313829 3.982608 4.295182 6.829207 7.192407 8.311674 test -2.313829 3.982608 4.295183 6.829207 7.19241 8.311675 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.124606 12.701093 14.100023 17.029788 17.768849 18.334925 test 12.124609 12.701091 14.100017 17.029788 17.768849 18.334921 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.236821 19.787466 21.769644 22.512449 22.865948 24.106585 test 19.236821 19.787464 21.769642 22.512453 22.865944 24.106591 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.692231 26.743003 -8.678537 -6.279643 -2.083795 -1.195578 test 26.692231 26.743006 -8.678538 -6.279643 -2.083796 -1.195579 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.377006 3.719393 5.149087 8.549719 9.061901 10.880574 test 3.377007 3.719394 5.149089 8.54972 9.061899 10.880573 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.139623 12.781487 14.940994 15.052385 19.931632 20.383782 test 12.13962 12.781486 14.940993 15.052384 19.931635 20.383777 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.088951 22.225775 22.634641 23.907145 26.150919 26.191709 test 22.088951 22.225777 22.63464 23.907146 26.150921 26.191709 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.593346 -8.867198 -6.424773 -0.744201 -0.744201 2.42183 test 27.593339 -8.867198 -6.424773 -0.744202 -0.744202 2.421832 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.947266 3.947266 8.152828 11.766563 11.916923 11.916923 test 3.947269 3.947269 8.152827 11.766557 11.916926 11.916926 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.04592 12.04592 13.410919 20.755682 20.840805 22.941402 test 12.045918 12.045918 13.410919 20.755689 20.840799 22.9414 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.941402 23.30268 23.30268 26.932112 28.27737 28.277375 test 22.9414 23.302684 23.302684 26.932094 28.277368 28.277371 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -9.526419 -5.366623 -0.627823 -0.627823 2.5962 4.067608 test -9.52642 -5.366624 -0.627824 -0.627824 2.596201 4.06761 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.067608 8.286644 9.539579 9.539579 10.238672 14.258333 test 4.06761 8.286644 9.539579 9.539579 10.238668 14.258327 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.930127 14.930127 18.065124 19.547319 19.547319 23.409277 test 14.930128 14.930128 18.065129 19.547319 19.547319 23.409269 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.327354 26.311334 26.311334 27.956355 27.956355 -10.430298 test 25.327354 26.311331 26.311331 27.956359 27.956359 -10.430298 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.365164 -0.287345 -0.287345 2.716783 4.071253 4.071253 test -3.365165 -0.287347 -0.287347 2.716784 4.071255 4.071255 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 7.450436 8.133307 8.133307 9.525789 12.355315 15.666376 test 7.450437 8.133306 8.133306 9.525786 12.35531 15.66638 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 15.666376 18.920843 18.920843 18.98844 20.491588 26.606101 test 15.66638 18.920841 18.920841 18.988441 20.491583 26.606097 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.606101 27.453141 27.453141 29.680164 -11.021538 -1.052741 test 26.606097 27.453146 27.453146 29.680162 -11.021539 -1.052743 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.202468 0.202468 3.135427 3.516926 3.516926 5.383789 test 0.202466 0.202466 3.135429 3.516929 3.516929 5.38379 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.236417 8.236417 9.277767 11.299905 13.18419 13.18419 test 8.236416 8.236416 9.277761 11.299905 13.184194 13.184194 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.05256 22.496573 22.496573 22.546355 26.294922 26.294922 test 17.052551 22.496572 22.496572 22.546357 26.294919 26.294919 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.085772 27.085772 28.711043 -11.135706 0.519955 0.519955 test 27.085775 27.085776 28.711045 -11.135706 0.519952 0.519952 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.519955 3.080867 3.080867 3.080867 4.177031 8.650874 test 0.519952 3.08087 3.08087 3.08087 4.177033 8.650868 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.808652 8.808652 11.913741 11.913741 11.913741 15.727537 test 8.80865 8.80865 11.913746 11.913746 11.913746 15.727525 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.602067 25.602067 25.602067 26.036907 26.036907 26.036907 test 25.602065 25.602065 25.602065 26.036913 26.036914 26.036914 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.033582 27.033582 -10.982176 -0.749223 -0.330324 -0.330324 test 27.033576 27.033576 -10.982177 -0.749225 -0.330325 -0.330325 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.5699 4.248618 4.248618 5.093889 7.413859 9.118977 test 2.569903 4.24862 4.24862 5.09389 7.413859 9.118975 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.543805 12.388965 12.388965 12.949035 17.716915 21.797224 test 9.543798 12.38897 12.38897 12.949033 17.716908 21.797225 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.797224 23.709535 23.75108 25.521252 27.784922 27.784922 test 21.797225 23.709532 23.751082 25.521249 27.784925 27.784925 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 28.609598 -10.196148 -2.858617 -1.437902 -1.437902 1.721829 test 28.609596 -10.196148 -2.858618 -1.437903 -1.437903 1.72183 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.821344 6.34441 6.34441 8.783431 10.05361 11.788788 test 3.821344 6.344412 6.344412 8.783432 10.053608 11.788781 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.871558 13.871558 14.577097 18.244238 18.244238 19.921465 test 13.871563 13.871563 14.577088 18.244238 18.244238 19.921462 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.274928 22.051286 26.642686 28.390865 28.544749 28.54475 test 21.27493 22.051284 26.642682 28.390861 28.544751 28.544751 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -8.872623 -5.034928 -2.167808 -2.167808 1.253893 2.225814 test -8.872623 -5.034928 -2.167808 -2.167808 1.253893 2.225814 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.725916 8.725916 11.302514 11.723813 13.819509 14.312116 test 8.725919 8.725919 11.302513 11.72381 13.819502 14.31212 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.312116 16.616207 16.925724 17.310119 17.310119 19.952455 test 14.31212 16.616205 16.925715 17.310119 17.310119 19.952456 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 24.649677 25.164657 25.164658 25.432951 26.541035 -7.115162 test 24.649674 25.164659 25.16466 25.432948 26.541041 -7.115162 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -7.115134 -2.418747 -2.418747 1.37843 1.378473 10.520067 test -7.115134 -2.418747 -2.418747 1.37843 1.378473 10.520071 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 10.520067 12.409971 12.409971 13.386793 13.386821 13.869285 test 10.520071 12.409972 12.409972 13.386789 13.386818 13.869283 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.869286 20.129773 20.129801 20.417092 20.417092 21.093444 test 13.869283 20.129761 20.129789 20.417089 20.417089 21.09345 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.093444 22.22387 22.22398 27.953215 -7.000372 -7.000339 test 21.09345 22.223877 22.223987 27.953233 -7.000372 -7.000339 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.973686 -2.97368 2.644855 2.644887 8.539071 8.539115 test -2.973686 -2.97368 2.644855 2.644887 8.539072 8.539116 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.498156 11.498228 13.7423 13.742306 16.642779 16.642857 test 11.498158 11.49823 13.742298 13.742303 16.642777 16.642855 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 18.415299 18.415318 19.907221 19.907264 22.942337 22.942353 test 18.415294 18.415313 19.907222 19.907265 22.942336 22.942353 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.967109 23.967158 25.632011 -6.907689 -6.907655 -3.417576 test 23.967113 23.967161 25.632011 -6.907689 -6.907655 -3.417576 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.417567 4.9078 4.907821 5.722258 5.722351 11.430418 test -3.417567 4.907798 4.907819 5.72226 5.722353 11.43042 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.430503 13.873832 13.873835 17.371939 17.37199 19.249006 test 11.430504 13.87383 13.873833 17.371932 17.371983 19.249007 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.249065 20.085501 20.085654 21.669135 21.669272 24.715134 test 19.249067 20.0855 20.085653 21.669138 21.669275 24.715134 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 24.715134 28.532943 -7.302466 -6.539955 -3.754087 -2.640919 test 24.715134 28.532981 -7.302467 -6.539955 -3.754088 -2.640919 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.012838 4.913348 6.871723 7.164037 10.117408 11.224756 test 3.012838 4.913348 6.871724 7.164038 10.117409 11.224757 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.921516 15.152558 16.562889 17.499651 18.473838 18.767111 test 13.921514 15.152556 16.562884 17.499649 18.473839 18.767108 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.244032 20.698425 21.426541 23.592861 23.905779 24.981644 test 20.244029 20.698426 21.426541 23.592862 23.905782 24.981647 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.76669 -7.512118 -6.489255 -3.870994 -1.985179 1.909735 test 26.766697 -7.512119 -6.489255 -3.870994 -1.985179 1.909736 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.798214 8.039054 8.769041 8.889025 9.585304 14.936623 test 4.798214 8.039057 8.769044 8.889023 9.585303 14.936619 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 16.372649 16.524111 16.616164 16.79308 18.310064 21.100982 test 16.372649 16.524109 16.616164 16.793078 18.310063 21.100983 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.148976 22.36472 22.571305 23.684472 24.430342 26.48755 test 21.148965 22.364717 22.571311 23.684479 24.430345 26.487548 Energy Force Force Force Force Force Force FreeEnergy benchmark -214.464839 0.0 0.0 0.0 0.0 0.0 0.0 -214.464839 test -214.464839 0.0 0.0 0.0 0.0 0.0 0.0 -214.464839 Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin Spin benchmark 0.0 1.0 2.0 -101.4992 Si Si Si -0.0 0.0 0.0 test 0.0 1.0 2.0 -101.4992 Si Si Si -0.0 0.0 0.0 Total Total d d f f k k k k k k k benchmark 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 0.333 0.667 0.5 test 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 0.333 0.667 0.5 k k k k k k k k k k k benchmark 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 0.25 0.25 0.25 test 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 0.25 0.25 0.25 k k k k k k k k k k k benchmark 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 0.125 0.25 0.0 test 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 0.125 0.25 0.0 k k k k k k k k k k k benchmark 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 0.125 0.625 0.5 test 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 0.125 0.625 0.5 k k k k k k k k k k k benchmark 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 0.5 0.25 0.75 test 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 0.5 0.25 0.75 k k k k k k k k k k k benchmark 0.5 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 test 0.5 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 k k k k k k k k k k k benchmark 0.375 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 test 0.375 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 k k k k k k k k k k k benchmark 0.0 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 test 0.0 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 k k k k k k k k k k k benchmark 0.5 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 test 0.5 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 k p p s s benchmark 0.75 2.69 2.69 1.31 1.31 test 0.75 2.69 2.69 1.31 1.31 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-PBE.param .param) 2> test.err.141216.inp=Si-PBE.param >&2 && mv $(basename Si-PBE.param .param).castep test.out.141216.inp=Si-PBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. Passed. Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.0 0.0 -6.89532 -6.895125 -3.352007 -3.351984 5.02852 test 0.0 0.0 -6.89532 -6.895125 -3.352007 -3.351984 5.02852 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.028579 5.766505 5.766808 11.465544 11.465616 13.934073 test 5.028579 5.766505 5.766808 11.465544 11.465616 13.934073 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.934236 17.561605 17.561683 19.467075 19.467311 20.10202 test 13.934236 17.561605 17.561683 19.467076 19.467311 20.10202 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.102255 21.677333 21.677355 24.871677 24.871714 28.698705 test 20.102255 21.677332 21.677354 24.871677 24.871714 28.698781 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -7.90236 -6.124534 -3.475881 -2.271478 4.096863 4.36368 test -7.90236 -6.124534 -3.475881 -2.271478 4.096864 4.36368 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 6.916651 7.243239 8.363446 12.167247 12.778732 14.319302 test 6.916651 7.243239 8.363446 12.167247 12.778732 14.319303 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.061373 17.879521 18.436949 19.336938 19.915318 21.852867 test 17.061373 17.879521 18.436949 19.336938 19.915319 21.852867 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.572431 22.996354 24.242596 26.846592 26.92702 -8.661062 test 22.572431 22.996354 24.242597 26.846592 26.927021 -8.661062 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -6.226411 -2.054186 -1.1804 3.444623 3.814966 5.196517 test -6.226411 -2.054186 -1.1804 3.444623 3.814966 5.196517 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.66414 9.162825 11.019322 12.232361 12.879683 14.988107 test 8.66414 9.162825 11.019322 12.232361 12.879683 14.988107 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 15.131903 20.118252 20.500715 22.20626 22.342348 22.66833 test 15.131903 20.118253 20.500715 22.206261 22.342349 22.66833 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.962362 26.296863 26.325812 27.771349 -8.84862 -6.36453 test 23.962362 26.296864 26.325813 27.77135 -8.84862 -6.36453 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.739359 -0.739359 2.499433 4.006422 4.006422 8.411059 test -0.739359 -0.739359 2.499433 4.006422 4.006422 8.411059 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.945437 11.955645 11.955645 12.108386 12.108386 13.496423 test 11.945437 11.955645 11.955645 12.108386 12.108386 13.496423 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.944056 20.955833 23.093807 23.093807 23.349245 23.349245 test 20.944056 20.955833 23.093808 23.093808 23.349245 23.349245 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.200828 28.342215 28.342228 -9.496262 -5.32001 -0.622479 test 27.200829 28.342215 28.342218 -9.496262 -5.32001 -0.622479 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.622479 2.672191 4.119003 4.119003 8.509849 9.603041 test -0.622479 2.672191 4.119003 4.119003 8.509849 9.603041 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.603041 10.406854 14.412646 14.966141 14.966141 18.192499 test 9.603041 10.406854 14.412646 14.966141 14.966141 18.1925 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.681442 19.681442 23.742121 25.459034 26.343457 26.343457 test 19.681443 19.681443 23.742122 25.459034 26.343457 26.343457 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 28.024323 28.024323 -10.392121 -3.334064 -0.281341 -0.281341 test 28.024323 28.024323 -10.392121 -3.334064 -0.281342 -0.281342 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.784741 4.10234 4.10234 7.52425 8.210534 8.210534 test 2.784741 4.10234 4.10234 7.52425 8.210534 8.210534 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.800696 12.580025 15.755809 15.755809 19.01849 19.01849 test 9.800697 12.580025 15.755809 15.755809 19.01849 19.01849 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.136055 20.799778 26.63568 26.63568 27.532182 27.532182 test 19.136055 20.799778 26.63568 26.63568 27.532182 27.532182 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 29.802245 -10.979621 -1.036362 0.207499 0.207499 3.182412 test 29.802245 -10.979621 -1.036362 0.207499 0.207499 3.182412 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.540298 3.540298 5.422027 8.300401 8.300401 9.587838 test 3.540298 3.540298 5.422026 8.300401 8.300401 9.587839 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.525888 13.32811 13.32811 17.424665 22.573276 22.573276 test 11.525888 13.328111 13.328111 17.424666 22.573276 22.573276 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.661686 26.339913 26.339913 27.159376 27.159376 28.813853 test 22.661686 26.339913 26.339913 27.159376 27.159376 28.813853 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -11.091355 0.522577 0.522577 0.522577 3.10704 3.10704 test -11.091355 0.522577 0.522577 0.522577 3.10704 3.10704 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.10704 4.215684 8.837769 8.837769 8.994642 12.097839 test 3.10704 4.215684 8.837769 8.837769 8.994643 12.097839 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.097839 12.097839 16.151883 25.687378 25.687378 25.687378 test 12.097839 12.097839 16.151884 25.687378 25.687378 25.687378 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.155041 26.155041 26.155041 27.024918 27.024918 -10.940983 test 26.155041 26.155041 26.155041 27.024917 27.024917 -10.940983 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.744265 -0.317774 -0.317774 2.631195 4.266404 4.266404 test -0.744265 -0.317774 -0.317774 2.631195 4.266404 4.266404 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.139557 7.504768 9.147882 9.850296 12.56468 12.56468 test 5.139556 7.504768 9.147882 9.850297 12.56468 12.56468 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.143909 18.048815 21.898384 21.898384 23.716959 23.830534 test 13.143909 18.048816 21.898384 21.898384 23.716959 23.830534 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.617597 27.871443 27.871443 28.643951 -10.159358 -2.854009 test 25.617597 27.871443 27.871443 28.643951 -10.159358 -2.85401 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -1.417881 -1.417881 1.824787 3.947698 6.359814 6.359814 test -1.417881 -1.417881 1.824787 3.947698 6.359814 6.359814 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.840133 10.081617 12.048488 14.011622 14.011622 14.811279 test 8.840133 10.081617 12.048488 14.011622 14.011622 14.81128 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 18.366579 18.366579 19.936461 21.363279 22.247493 26.786641 test 18.366579 18.366579 19.936461 21.363279 22.247494 26.786641 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 28.491609 28.603513 28.603513 -8.841996 -5.024935 -2.14407 test 28.491609 28.603513 28.603513 -8.841996 -5.024935 -2.14407 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.14407 1.381349 2.371854 8.741048 8.741048 11.371145 test -2.14407 1.38135 2.371854 8.741047 8.741047 11.371145 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.749462 14.016821 14.3432 14.3432 16.636068 17.158635 test 11.749462 14.016822 14.3432 14.3432 16.636067 17.158635 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.52299 17.52299 20.069368 24.844704 25.293882 25.293882 test 17.522991 17.522991 20.069368 24.844704 25.293882 25.293882 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.522176 26.698393 -7.094609 -7.094432 -2.393813 -2.393813 test 25.522176 26.698394 -7.094609 -7.094432 -2.393813 -2.393813 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 1.520417 1.520575 10.520865 10.520865 12.47358 12.47358 test 1.520417 1.520575 10.520865 10.520865 12.47358 12.47358 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.497805 13.498121 13.892502 13.892544 20.317806 20.317856 test 13.497805 13.498121 13.892502 13.892544 20.317806 20.317856 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.629092 20.629092 21.209515 21.209515 22.432278 22.432755 test 20.629093 20.629093 21.209515 21.209515 22.432278 22.432755 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.970771 -6.983033 -6.98284 -2.923775 -2.923758 2.761857 test 27.970834 -6.983033 -6.98284 -2.923775 -2.923758 2.761857 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.761982 8.584321 8.584436 11.542786 11.542834 13.807135 test 2.761982 8.584321 8.584435 11.542786 11.542834 13.807135 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.807299 16.700278 16.700436 18.593851 18.593867 20.091864 test 13.807299 16.700278 16.700436 18.593851 18.593868 20.091865 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.092094 23.0493 23.049328 24.151731 24.151949 25.710714 test 20.092095 23.0493 23.049328 24.151732 24.151951 25.710626 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -6.89532 -6.895125 -3.352007 -3.351984 5.02852 5.028579 test -6.89532 -6.895125 -3.352007 -3.351984 5.02852 5.028579 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.766505 5.766808 11.465544 11.465616 13.934073 13.934236 test 5.766505 5.766808 11.465544 11.465616 13.934073 13.934236 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.561605 17.561683 19.467075 19.467311 20.10202 20.102255 test 17.561605 17.561683 19.467076 19.467311 20.10202 20.102255 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.677333 21.677355 24.871677 24.871714 28.698694 -7.289143 test 21.677332 21.677354 24.871677 24.871714 28.69871 -7.289143 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -6.522617 -3.682629 -2.595666 3.124799 5.017007 6.919449 test -6.522617 -3.682629 -2.595666 3.1248 5.017007 6.919448 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 7.229417 10.163168 11.271264 13.990359 15.223975 16.729213 test 7.229417 10.163168 11.271264 13.990359 15.223975 16.729213 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.686929 18.494009 18.865333 20.370891 20.874691 21.486928 test 17.686929 18.494009 18.865333 20.370891 20.874692 21.486928 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.705041 23.972832 25.155001 26.934186 -7.499217 -6.468393 test 23.705041 23.972833 25.155001 26.934187 -7.499217 -6.468394 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.797651 -1.964244 2.041853 4.898703 8.054811 8.810322 test -3.797651 -1.964244 2.041853 4.898704 8.054811 8.810322 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.969585 9.666292 15.058291 16.540432 16.582881 16.620041 test 8.969585 9.666292 15.058291 16.540432 16.582882 16.620041 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 16.914221 18.395218 21.137729 21.347754 22.579567 22.677792 test 16.914221 18.395218 21.137728 21.347754 22.579567 22.677792 Eigenvalue Eigenvalue Eigenvalue Energy Force Force Force Force benchmark 23.866558 24.536817 26.637463 -214.70743331 0.0 0.0 0.0 0.0 test 23.866558 24.536817 26.637463 -214.70743331 0.0 0.0 -0.0 -0.0 Force Force FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo benchmark 0.0 0.0 -214.70743331 0.0 1.0 2.0 -101.8765 Si test 0.0 0.0 -214.70743331 0.0 1.0 2.0 -101.8765 Si Species Species Total Total d d f f k k k k benchmark Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 test Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 k k k k k k k k k k k benchmark 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 test 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 k k k k k k k k k k k benchmark 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 test 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 k k k k k k k k k k k benchmark 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 test 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 k k k k k k k k k k k p benchmark 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 2.69 test 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 2.69 p s s benchmark 2.69 1.31 1.31 test 2.69 1.31 1.31 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename BN-PBE.param .param) 2> test.err.141216.inp=BN-PBE.param >&2 && mv $(basename BN-PBE.param .param).castep test.out.141216.inp=BN-PBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Phonon Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=BN-PBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Phonon. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=BN-PBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Phonon. Passed. Born Born Born Born Born Born Born benchmark 1.8451 0.0 0.0 0.0 1.8451 0.0 0.0 test 1.84514 0.0 0.0 0.0 1.84514 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 1.8451 -1.8451 0.0 0.0 0.0 -1.8451 test 0.0 1.84514 -1.84514 0.0 0.0 0.0 -1.84514 Born Born Born Born Charge Charge Energy Force benchmark 0.0 0.0 0.0 -1.8451 0.64 -0.64 -352.03534009 0.0 test 0.0 0.0 0.0 -1.84514 0.64 -0.64 -352.03534009 0.0 Force Force Force Force Force FreeEnergy Identity_Diff benchmark 0.0 0.0 0.0 0.0 0.0 -352.03534009 0.0 test 0.0 0.0 -0.0 0.0 -0.0 -352.03534009 0.0 Identity_Diff Ion Ion Ion Ion PS_Energy PS_Energy Permittivity benchmark 0.0 1.0 1.0 1.0 1.0 -70.9266 -263.6068 4.85411 test 0.0 1.0 1.0 1.0 1.0 -70.9266 -263.6068 4.8541 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark 0.0 0.0 6.89508 0.0 0.0 test 0.0 0.0 6.89516 0.0 0.0 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark 0.0 4.85411 0.0 0.0 6.89508 test 0.0 4.8541 0.0 0.0 6.89516 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark 0.0 0.0 0.0 4.85411 0.0 test 0.0 0.0 0.0 4.8541 0.0 Permittivity Permittivity Phonon Phonon Phonon Phonon Phonon benchmark 0.0 6.89508 -0.04018 -0.04018 -0.04018 1103.4 1103.4 test 0.0 6.89516 -0.04018 -0.04018 -0.04018 1103.4 1103.4 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 1103.4 -0.04018 -0.04018 3.79865 1103.4 1103.4 1315.07 test 1103.4 -0.04018 -0.04018 3.79872 1103.4 1103.4 1315.07 Polarisability Polarisability Polarisability Polarisability benchmark 3.38859 0.0 0.0 5.18304 test 3.38858 0.0 0.0 5.18311 Polarisability Polarisability Polarisability Polarisability benchmark 0.0 0.0 0.0 3.38859 test 0.0 0.0 0.0 3.38858 Polarisability Polarisability Polarisability Polarisability benchmark 0.0 0.0 5.18304 0.0 test 0.0 0.0 5.18311 0.0 Polarisability Polarisability Polarisability Polarisability benchmark 0.0 0.0 3.38859 0.0 test 0.0 0.0 3.38858 0.0 Polarisability Polarisability Pseudo Pseudo Species Species Species benchmark 0.0 5.18304 B N B N B test 0.0 5.18311 B N B N B Species Total Total d d f f ir ir ir ir benchmark N 2.36 5.64 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.872 test N 2.36 5.64 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.8725 ir ir ir ir ir ir ir ir p benchmark 12.872 12.872 0.0 0.0 0.0 12.872 12.872 12.8723 1.77 test 12.8725 12.8725 0.0 0.0 0.0 12.8725 12.8725 12.8728 1.77 p q q q q q q s s benchmark 4.18 0.0 0.0 0.0 0.0 0.0 0.0 0.59 1.46 test 4.18 0.0 0.0 0.0 0.0 0.0 0.0 0.59 1.46 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename BN-WC.param .param) 2> test.err.141216.inp=BN-WC.param >&2 && mv $(basename BN-WC.param .param).castep test.out.141216.inp=BN-WC.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Phonon Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=BN-WC.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Phonon. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=BN-WC.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Phonon. Passed. Born Born Born Born Born Born Born benchmark 1.84047 0.0 0.0 0.0 1.84047 0.0 0.0 test 1.83993 0.0 0.0 0.0 1.83993 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 1.84047 -1.84047 0.0 0.0 0.0 -1.84047 test 0.0 1.83993 -1.83993 0.0 0.0 0.0 -1.83993 Born Born Born Born Charge Charge Energy Force benchmark 0.0 0.0 0.0 -1.84047 0.63 -0.63 -351.69092657 0.0 test 0.0 0.0 0.0 -1.83993 0.63 -0.63 -351.69092657 0.0 Force Force Force Force Force FreeEnergy Identity_Diff benchmark 0.0 0.0 0.0 0.0 0.0 -351.69092657 0.0 test 0.0 0.0 -0.0 0.0 0.0 -351.69092657 0.0 Identity_Diff Ion Ion Ion Ion PS_Energy PS_Energy Permittivity benchmark 0.0 1.0 1.0 1.0 1.0 -70.5972 -262.8928 4.91753 test 0.0 1.0 1.0 1.0 1.0 -70.5972 -262.8928 4.91753 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark 0.0 0.0 6.94163 0.0 -0.0 test 0.0 0.0 6.94043 0.0 0.0 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark 0.0 4.91753 0.0 0.0 6.94163 test 0.0 4.91753 0.0 0.0 6.94043 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark -0.0 0.0 0.0 4.91753 -0.0 test -0.0 0.0 0.0 4.91753 0.0 Permittivity Permittivity Phonon Phonon Phonon Phonon Phonon benchmark -0.0 6.94163 -0.04016 -0.04016 -0.04016 1105.22 1105.22 test -0.0 6.94043 -0.04016 -0.04016 -0.04016 1105.22 1105.22 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 1105.22 -0.04016 -0.04016 1.56117 1105.22 1105.22 1313.13 test 1105.22 -0.04016 -0.04016 1.56084 1105.22 1105.22 1313.02 Polarisability Polarisability Polarisability Polarisability benchmark 3.44435 0.0 0.0 5.22397 test 3.44435 0.0 0.0 5.22291 Polarisability Polarisability Polarisability Polarisability benchmark 0.0 -0.0 0.0 3.44435 test 0.0 0.0 0.0 3.44435 Polarisability Polarisability Polarisability Polarisability benchmark 0.0 0.0 5.22397 -0.0 test 0.0 0.0 5.22291 -0.0 Polarisability Polarisability Polarisability Polarisability benchmark 0.0 0.0 3.44435 -0.0 test 0.0 0.0 3.44435 0.0 Polarisability Polarisability Pseudo Pseudo Species Species Species benchmark -0.0 5.22397 B N B N B test -0.0 5.22291 B N B N B Species Total Total d d f f ir ir ir ir benchmark N 2.37 5.63 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.8079 test N 2.37 5.63 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.8003 ir ir ir ir ir ir ir ir p benchmark 12.8079 12.8079 0.0 0.0 0.0 12.8079 12.8079 12.8079 1.78 test 12.8003 12.8003 0.0 0.0 0.0 12.8003 12.8003 12.8003 1.78 p q q q q q q s s benchmark 4.17 0.0 0.0 0.0 0.0 0.0 0.0 0.59 1.46 test 4.17 0.0 0.0 0.0 0.0 0.0 0.0 0.59 1.46 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename BN-PW91.param .param) 2> test.err.141216.inp=BN-PW91.param >&2 && mv $(basename BN-PW91.param .param).castep test.out.141216.inp=BN-PW91.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Phonon Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=BN-PW91.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Phonon. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=BN-PW91.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Phonon. Passed. Born Born Born Born Born Born Born benchmark 1.85576 0.0 0.0 0.0 1.85576 0.0 0.0 test 1.85579 0.0 0.0 0.0 1.85579 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 1.85576 -1.85576 0.0 0.0 0.0 -1.85576 test 0.0 1.85579 -1.85579 0.0 0.0 0.0 -1.85579 Born Born Born Born Charge Charge Energy Force benchmark 0.0 0.0 0.0 -1.85576 0.65 -0.65 -352.52498471 0.0 test 0.0 0.0 0.0 -1.85579 0.65 -0.65 -352.52498471 0.0 Force Force Force Force Force FreeEnergy Identity_Diff benchmark 0.0 0.0 0.0 0.0 0.0 -352.52498471 0.0 test 0.0 0.0 0.0 0.0 -0.0 -352.52498471 0.0 Identity_Diff Ion Ion Ion Ion PS_Energy PS_Energy Permittivity benchmark 0.0 1.0 1.0 1.0 1.0 -70.9266 -263.6068 4.83541 test 0.0 1.0 1.0 1.0 1.0 -70.9266 -263.6068 4.8354 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark 0.0 0.0 6.93652 0.0 0.0 test 0.0 0.0 6.93658 0.0 0.0 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark 0.0 4.83541 0.0 0.0 6.93652 test 0.0 4.8354 0.0 0.0 6.93658 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark 0.0 0.0 0.0 4.83541 0.0 test 0.0 0.0 0.0 4.8354 0.0 Permittivity Permittivity Phonon Phonon Phonon Phonon benchmark 0.0 6.93652 -0.040094 -0.040094 -0.040094 1093.74 test 0.0 6.93658 -0.040094 -0.040094 -0.040094 1093.74 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 1093.74 1093.74 -0.040094 -0.040094 6.09826 1093.74 1093.74 test 1093.74 1093.74 -0.040094 -0.040094 6.09835 1093.74 1093.74 Phonon Polarisability Polarisability Polarisability Polarisability benchmark 1309.99 3.37215 0.0 0.0 5.21948 test 1310.0 3.37214 0.0 0.0 5.21953 Polarisability Polarisability Polarisability Polarisability benchmark 0.0 0.0 0.0 3.37215 test 0.0 0.0 0.0 3.37214 Polarisability Polarisability Polarisability Polarisability benchmark 0.0 0.0 5.21948 0.0 test 0.0 0.0 5.21953 0.0 Polarisability Polarisability Polarisability Polarisability benchmark 0.0 0.0 3.37215 0.0 test 0.0 0.0 3.37214 0.0 Polarisability Polarisability Pseudo Pseudo Species Species Species benchmark 0.0 5.21948 B N B N B test 0.0 5.21953 B N B N B Species Total Total d d f f ir ir ir ir benchmark N 2.35 5.65 0.0 0.0 0.0 0.0 0.0 0.0 0.0 13.0202 test N 2.35 5.65 0.0 0.0 0.0 0.0 0.0 0.0 0.0 13.0207 ir ir ir ir ir ir ir ir p benchmark 13.0202 13.0202 0.0 0.0 0.0 13.0202 13.0202 13.0209 1.77 test 13.0207 13.0207 0.0 0.0 0.0 13.0207 13.0207 13.0214 1.77 p q q q q q q s s benchmark 4.19 0.0 0.0 0.0 0.0 0.0 0.0 0.59 1.46 test 4.19 0.0 0.0 0.0 0.0 0.0 0.0 0.59 1.46 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename BN-PBESOL.param .param) 2> test.err.141216.inp=BN-PBESOL.param >&2 && mv $(basename BN-PBESOL.param .param).castep test.out.141216.inp=BN-PBESOL.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Phonon Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=BN-PBESOL.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Phonon. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=BN-PBESOL.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Phonon. Passed. Born Born Born Born Born Born Born benchmark 1.83022 0.0 0.0 0.0 1.83022 0.0 0.0 test 1.82969 0.0 0.0 0.0 1.82969 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 1.83022 -1.83022 0.0 0.0 0.0 -1.83022 test 0.0 1.82969 -1.82969 0.0 0.0 0.0 -1.82969 Born Born Born Born Charge Charge Energy Force benchmark 0.0 0.0 0.0 -1.83022 0.62 -0.62 -351.23760425 0.0 test 0.0 0.0 0.0 -1.82969 0.62 -0.62 -351.23760425 -0.0 Force Force Force Force Force FreeEnergy Identity_Diff benchmark 0.0 0.0 0.0 0.0 0.0 -351.23760425 0.0 test 0.0 0.0 0.0 0.0 0.0 -351.23760425 0.0 Identity_Diff Ion Ion Ion Ion PS_Energy PS_Energy Permittivity benchmark 0.0 1.0 1.0 1.0 1.0 -70.4801 -262.4757 4.94514 test 0.0 1.0 1.0 1.0 1.0 -70.4801 -262.4757 4.94514 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark 0.0 0.0 6.93162 0.0 0.0 test 0.0 0.0 6.93048 0.0 -0.0 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark 0.0 4.94514 0.0 0.0 6.93162 test 0.0 4.94514 0.0 0.0 6.93048 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark -0.0 0.0 0.0 4.94514 0.0 test 0.0 0.0 0.0 4.94514 -0.0 Permittivity Permittivity Phonon Phonon Phonon Phonon benchmark -0.0 6.93162 -0.040161 -0.040161 -0.040161 1109.43 test 0.0 6.93048 -0.040161 -0.040161 -0.040161 1109.43 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 1109.43 1109.43 -0.040161 -0.040161 1.64963 1109.43 1109.43 test 1109.43 1109.43 -0.040161 -0.040161 1.64929 1109.43 1109.43 Phonon Polarisability Polarisability Polarisability Polarisability benchmark 1313.49 3.46863 0.0 0.0 5.21517 test 1313.38 3.46863 0.0 0.0 5.21417 Polarisability Polarisability Polarisability Polarisability benchmark 0.0 0.0 0.0 3.46863 test 0.0 -0.0 0.0 3.46863 Polarisability Polarisability Polarisability Polarisability benchmark 0.0 0.0 5.21517 -0.0 test 0.0 0.0 5.21417 0.0 Polarisability Polarisability Polarisability Polarisability benchmark 0.0 0.0 3.46863 0.0 test 0.0 0.0 3.46863 -0.0 Polarisability Polarisability Pseudo Pseudo Species Species Species benchmark -0.0 5.21517 B N B N B test 0.0 5.21417 B N B N B Species Total Total d d f f ir ir ir ir benchmark N 2.38 5.62 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.6656 test N 2.38 5.62 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.6583 ir ir ir ir ir ir ir ir p benchmark 12.6656 12.6656 0.0 0.0 0.0 12.6656 12.6656 12.6657 1.79 test 12.6583 12.6583 0.0 0.0 0.0 12.6583 12.6583 12.6584 1.79 p q q q q q q s s benchmark 4.17 0.0 0.0 0.0 0.0 0.0 0.0 0.59 1.45 test 4.17 0.0 0.0 0.0 0.0 0.0 0.0 0.59 1.45 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename BN-RPBE.param .param) 2> test.err.141216.inp=BN-RPBE.param >&2 && mv $(basename BN-RPBE.param .param).castep test.out.141216.inp=BN-RPBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Phonon Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=BN-RPBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Phonon. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=BN-RPBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Phonon. Passed. Born Born Born Born Born Born Born benchmark 1.84688 0.0 0.0 0.0 1.84688 0.0 0.0 test 1.8469 0.0 0.0 0.0 1.8469 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 1.84688 -1.84688 0.0 0.0 0.0 -1.84688 test 0.0 1.8469 -1.8469 0.0 0.0 0.0 -1.8469 Born Born Born Born Charge Charge Energy Force benchmark 0.0 0.0 0.0 -1.84688 0.63 -0.63 -352.19088223 0.0 test 0.0 0.0 0.0 -1.8469 0.63 -0.63 -352.19088223 0.0 Force Force Force Force Force FreeEnergy Identity_Diff benchmark 0.0 0.0 0.0 0.0 0.0 -352.19088223 0.0 test 0.0 0.0 0.0 0.0 0.0 -352.19088223 0.0 Identity_Diff Ion Ion Ion Ion PS_Energy PS_Energy Permittivity benchmark 0.0 1.0 1.0 1.0 1.0 -71.2314 -264.1821 4.82215 test 0.0 1.0 1.0 1.0 1.0 -71.2314 -264.1821 4.82214 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark 0.0 0.0 6.86957 0.0 0.0 test 0.0 0.0 6.86959 0.0 0.0 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark 0.0 4.82215 0.0 0.0 6.86957 test 0.0 4.82214 0.0 0.0 6.86959 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark 0.0 0.0 0.0 4.82215 0.0 test 0.0 0.0 0.0 4.82214 0.0 Permittivity Permittivity Phonon Phonon Phonon Phonon benchmark 0.0 6.86957 -0.040188 -0.040188 -0.040188 1102.71 test 0.0 6.86959 -0.040188 -0.040188 -0.040188 1102.71 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 1102.71 1102.71 -0.040188 -0.040188 4.75044 1102.71 1102.71 test 1102.71 1102.71 -0.040188 -0.040188 4.75048 1102.71 1102.71 Phonon Polarisability Polarisability Polarisability Polarisability benchmark 1316.15 3.36049 0.0 0.0 5.16061 test 1316.16 3.36048 0.0 0.0 5.16063 Polarisability Polarisability Polarisability Polarisability benchmark 0.0 0.0 0.0 3.36049 test 0.0 0.0 0.0 3.36048 Polarisability Polarisability Polarisability Polarisability benchmark 0.0 0.0 5.16061 0.0 test 0.0 0.0 5.16063 0.0 Polarisability Polarisability Polarisability Polarisability benchmark 0.0 0.0 3.36049 0.0 test 0.0 0.0 3.36048 0.0 Polarisability Polarisability Pseudo Pseudo Species Species Species benchmark 0.0 5.16061 B N B N B test 0.0 5.16063 B N B N B Species Total Total d d f f ir ir ir ir benchmark N 2.37 5.63 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.8966 test N 2.37 5.63 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.8968 ir ir ir ir ir ir ir ir p benchmark 12.8966 12.8966 0.0 0.0 0.0 12.8966 12.8966 12.897 1.77 test 12.8968 12.8968 0.0 0.0 0.0 12.8968 12.8968 12.8972 1.77 p q q q q q q s s benchmark 4.17 0.0 0.0 0.0 0.0 0.0 0.0 0.59 1.46 test 4.17 0.0 0.0 0.0 0.0 0.0 0.0 0.59 1.46 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename BN-LDA.param .param) 2> test.err.141216.inp=BN-LDA.param >&2 && mv $(basename BN-LDA.param .param).castep test.out.141216.inp=BN-LDA.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Phonon Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=BN-LDA.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Phonon. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=BN-LDA.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Phonon. Passed. Born Born Born Born Born Born Born benchmark 1.82837 0.0 0.0 0.0 1.82837 0.0 0.0 test 1.82791 0.0 0.0 0.0 1.82791 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 1.82837 -1.82837 0.0 0.0 0.0 -1.82837 test 0.0 1.82791 -1.82791 0.0 0.0 0.0 -1.82791 Born Born Born Born Charge Charge Energy Force benchmark 0.0 0.0 0.0 -1.82837 0.64 -0.64 -351.27686255 0.0 test 0.0 0.0 0.0 -1.82791 0.64 -0.64 -351.27686255 0.0 Force Force Force Force Force FreeEnergy Identity_Diff benchmark 0.0 0.0 0.0 0.0 0.0 -351.27686255 0.0 test 0.0 0.0 -0.0 0.0 0.0 -351.27686255 0.0 Identity_Diff Ion Ion Ion Ion PS_Energy PS_Energy Permittivity benchmark 0.0 1.0 1.0 1.0 1.0 -70.3621 -262.0009 4.97035 test 0.0 1.0 1.0 1.0 1.0 -70.3621 -262.0009 4.97035 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark 0.0 0.0 6.94572 0.0 0.0 test 0.0 0.0 6.94471 0.0 -0.0 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark 0.0 4.97035 0.0 0.0 6.94572 test 0.0 4.97035 0.0 0.0 6.94471 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark 0.0 0.0 0.0 4.97035 0.0 test 0.0 0.0 0.0 4.97035 -0.0 Permittivity Permittivity Phonon Phonon Phonon Phonon benchmark 0.0 6.94572 -0.040147 -0.040147 -0.040147 1111.42 test 0.0 6.94471 -0.040147 -0.040147 -0.040147 1111.42 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 1111.42 1111.42 -0.040147 -0.040147 0.037795 1111.42 1111.42 test 1111.42 1111.42 -0.040147 -0.040147 0.037785 1111.42 1111.42 Phonon Polarisability Polarisability Polarisability Polarisability benchmark 1313.84 3.49079 0.0 0.0 5.22757 test 1313.75 3.49079 0.0 0.0 5.22668 Polarisability Polarisability Polarisability Polarisability benchmark 0.0 0.0 0.0 3.49079 test 0.0 -0.0 0.0 3.49079 Polarisability Polarisability Polarisability Polarisability benchmark 0.0 0.0 5.22757 0.0 test 0.0 0.0 5.22668 0.0 Polarisability Polarisability Polarisability Polarisability benchmark 0.0 0.0 3.49079 0.0 test 0.0 0.0 3.49079 -0.0 Polarisability Polarisability Pseudo Pseudo Species Species Species benchmark 0.0 5.22757 B N B N B test 0.0 5.22668 B N B N B Species Total Total d d f f ir ir ir ir benchmark N 2.36 5.64 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.6401 test N 2.36 5.64 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.6337 ir ir ir ir ir ir ir ir p benchmark 12.6401 12.6401 0.0 0.0 0.0 12.6401 12.6401 12.6401 1.78 test 12.6337 12.6337 0.0 0.0 0.0 12.6337 12.6337 12.6337 1.78 p q q q q q q s s benchmark 4.18 0.0 0.0 0.0 0.0 0.0 0.0 0.58 1.46 test 4.18 0.0 0.0 0.0 0.0 0.0 0.0 0.58 1.46 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-PW91-stress.param .param) 2> test.err.141216.inp=Si-PW91-stress.param >&2 && mv $(basename Si-PW91-stress.param .param).castep test.out.141216.inp=Si-PW91-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PW91-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PW91-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. Passed. Charge Charge Energy Energy Energy Force benchmark 0.0 0.0 -214.32142178 -214.52847006 -214.67771488 -0.1929 test 0.0 0.0 -214.32142178 -214.52847006 -214.67771488 -0.1929 Force Force Force Force Force FreeEnergy benchmark -1.55658 -1.55658 0.1929 1.55658 1.55658 -214.32142178 test -1.55658 -1.55658 0.1929 1.55658 1.55658 -214.32142178 FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo benchmark -214.52847006 -214.67771488 0.0 1.0 2.0 -101.8765 Si test -214.52847006 -214.67771488 0.0 1.0 2.0 -101.8765 Si Species Species Stress Stress Stress Stress Stress Stress benchmark Si Si -5.56143 2.34574 2.34574 -4.72151 6.43806 -4.72151 test Si Si -5.56143 2.34574 2.34574 -4.72151 6.43806 -4.72151 Total Total d d dEtot/dlogE f f p p s s benchmark 4.0 4.0 0.0 0.0 -3.928503 0.0 0.0 2.7 2.7 1.3 1.3 test 4.0 4.0 0.0 0.0 -3.928503 0.0 0.0 2.7 2.7 1.3 1.3 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-PBE-stress-spin.param .param) 2> test.err.141216.inp=Si-PBE-stress-spin.param >&2 && mv $(basename Si-PBE-stress-spin.param .param).castep test.out.141216.inp=Si-PBE-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBE-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBE-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. Passed. AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy benchmark 4.6e-05 5e-06 1.1e-05 0.0 0.0 -214.07312416 -214.27983656 test 5.3e-05 1e-05 1.5e-05 0.0 0.0 -214.07312415 -214.27983656 Energy Force Force Force Force Force Force benchmark -214.42849174 -0.18325 -1.5526 -1.5526 0.18325 1.5526 1.5526 test -214.42849174 -0.18325 -1.5526 -1.5526 0.18325 1.5526 1.5526 FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion benchmark -214.07312416 -214.27983656 -214.42849174 0.0 1.0 2.0 test -214.07312415 -214.27983656 -214.42849174 0.0 1.0 2.0 PS_Energy Pseudo Species Species Spin Spin Spin Spin Spin Stress benchmark -101.8765 Si Si Si 0.0 -0.0 -0.0 -0.0 -0.0 -5.83542 test -101.8765 Si Si Si 0.0 -0.0 0.0 0.0 0.0 -5.83542 Stress Stress Stress Stress Stress Total Total d d benchmark 2.33019 2.33019 -5.00358 6.51744 -5.00358 4.0 4.0 0.0 0.0 test 2.33019 2.33019 -5.00359 6.51744 -5.00359 4.0 4.0 0.0 0.0 dEtot/dlogE f f p p s s benchmark -3.918552 0.0 0.0 2.7 2.7 1.3 1.3 test -3.918552 0.0 0.0 2.7 2.7 1.3 1.3 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-LDA-stress-spin.param .param) 2> test.err.141216.inp=Si-LDA-stress-spin.param >&2 && mv $(basename Si-LDA-stress-spin.param .param).castep test.out.141216.inp=Si-LDA-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-LDA-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-LDA-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. Passed. AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy benchmark 5e-05 1e-05 1e-06 0.0 0.0 -213.823675 -214.02710608 test 5.3e-05 1e-05 1e-06 0.0 0.0 -213.823675 -214.02710608 Energy Force Force Force Force Force Force benchmark -214.1737496 -0.20553 -1.56884 -1.56884 0.20553 1.56884 1.56884 test -214.1737496 -0.20553 -1.56884 -1.56884 0.20553 1.56884 1.56884 FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion benchmark -213.823675 -214.02710608 -214.1737496 0.0 1.0 2.0 test -213.823675 -214.02710608 -214.1737496 0.0 1.0 2.0 PS_Energy Pseudo Species Species Spin Spin Spin Spin Spin Stress benchmark -101.3043 Si Si Si -0.0 -0.0 0.0 0.0 0.0 -5.3457 test -101.3043 Si Si Si 0.0 -0.0 0.0 0.0 0.0 -5.3457 Stress Stress Stress Stress Stress Total Total d d benchmark 2.25791 2.25791 -4.4597 6.64651 -4.4597 4.0 4.0 0.0 0.0 test 2.25791 2.25791 -4.4597 6.64651 -4.4597 4.0 4.0 0.0 0.0 dEtot/dlogE f f p p s s benchmark -3.859934 0.0 0.0 2.71 2.71 1.29 1.29 test -3.859934 0.0 0.0 2.71 2.71 1.29 1.29 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-LDA-stress.param .param) 2> test.err.141216.inp=Si-LDA-stress.param >&2 && mv $(basename Si-LDA-stress.param .param).castep test.out.141216.inp=Si-LDA-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-LDA-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-LDA-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. Passed. Charge Charge Energy Energy Energy Force benchmark 0.0 0.0 -213.823675 -214.02710608 -214.1737496 -0.20553 test 0.0 0.0 -213.823675 -214.02710608 -214.1737496 -0.20553 Force Force Force Force Force FreeEnergy benchmark -1.56884 -1.56884 0.20553 1.56884 1.56884 -213.823675 test -1.56884 -1.56884 0.20553 1.56884 1.56884 -213.823675 FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo benchmark -214.02710608 -214.1737496 0.0 1.0 2.0 -101.3043 Si test -214.02710608 -214.1737496 0.0 1.0 2.0 -101.3043 Si Species Species Stress Stress Stress Stress Stress Stress Total benchmark Si Si -5.3457 2.25791 2.25791 -4.4597 6.64651 -4.4597 4.0 test Si Si -5.3457 2.25791 2.25791 -4.4597 6.64651 -4.4597 4.0 Total d d dEtot/dlogE f f p p s s benchmark 4.0 0.0 0.0 -3.859934 0.0 0.0 2.71 2.71 1.29 1.29 test 4.0 0.0 0.0 -3.859934 0.0 0.0 2.71 2.71 1.29 1.29 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-PBESOL-stress.param .param) 2> test.err.141216.inp=Si-PBESOL-stress.param >&2 && mv $(basename Si-PBESOL-stress.param .param).castep test.out.141216.inp=Si-PBESOL-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBESOL-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBESOL-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. Passed. Charge Charge Energy Energy Energy Force benchmark 0.0 0.0 -213.65676551 -213.86113719 -214.00820517 -0.19784 test 0.0 0.0 -213.65676551 -213.86113719 -214.00820517 -0.19784 Force Force Force Force Force FreeEnergy benchmark -1.56191 -1.56191 0.19784 1.56191 1.56191 -213.65676551 test -1.56191 -1.56191 0.19784 1.56191 1.56191 -213.65676551 FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo benchmark -213.86113719 -214.00820517 0.0 1.0 2.0 -101.3929 Si test -213.86113719 -214.00820517 0.0 1.0 2.0 -101.3929 Si Species Species Stress Stress Stress Stress Stress Stress benchmark Si Si -5.39266 2.27223 2.27223 -4.52671 6.65748 -4.52671 test Si Si -5.39266 2.27223 2.27223 -4.52671 6.65748 -4.52671 Total Total d d dEtot/dlogE f f p p s s benchmark 4.0 4.0 0.0 0.0 -3.875169 0.0 0.0 2.71 2.71 1.29 1.29 test 4.0 4.0 0.0 0.0 -3.875169 0.0 0.0 2.71 2.71 1.29 1.29 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-RPBE-stress-spin.param .param) 2> test.err.141216.inp=Si-RPBE-stress-spin.param >&2 && mv $(basename Si-RPBE-stress-spin.param .param).castep test.out.141216.inp=Si-RPBE-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-RPBE-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-RPBE-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. Passed. AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy benchmark 5.1e-05 1.3e-05 6e-06 0.0 0.0 -214.19296224 -214.40066132 test 7.2e-05 5e-06 3e-06 0.0 0.0 -214.19296223 -214.40066132 Energy Force Force Force Force Force Force benchmark -214.55005102 -0.1702 -1.54535 -1.54535 0.1702 1.54535 1.54535 test -214.55005102 -0.1702 -1.54535 -1.54535 0.1702 1.54535 1.54535 FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion benchmark -214.19296224 -214.40066132 -214.55005102 0.0 1.0 2.0 test -214.19296223 -214.40066132 -214.55005102 0.0 1.0 2.0 PS_Energy Pseudo Species Species Spin Spin Spin Spin Spin Stress benchmark -102.2146 Si Si Si 0.0 0.0 -0.0 -0.0 -0.0 -6.28609 test -102.2146 Si Si Si 0.0 -0.0 -0.0 -0.0 -0.0 -6.28609 Stress Stress Stress Stress Stress Total Total d d benchmark 2.36296 2.36296 -5.48298 6.48913 -5.48298 4.0 4.0 0.0 0.0 test 2.36296 2.36296 -5.48298 6.48913 -5.48298 4.0 4.0 0.0 0.0 dEtot/dlogE f f p p s s benchmark -3.937513 0.0 0.0 2.7 2.7 1.3 1.3 test -3.937513 0.0 0.0 2.7 2.7 1.3 1.3 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-WC-stress-spin.param .param) 2> test.err.141216.inp=Si-WC-stress-spin.param >&2 && mv $(basename Si-WC-stress-spin.param .param).castep test.out.141216.inp=Si-WC-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-WC-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-WC-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. Passed. AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy benchmark 4.2e-05 1.2e-05 2e-06 0.0 0.0 -213.83143113 -214.03656151 test 4.8e-05 1.6e-05 3e-06 0.0 0.0 -213.83143112 -214.03656151 Energy Force Force Force Force Force Force benchmark -214.18426819 -0.20515 -1.56354 -1.56354 0.20515 1.56354 1.56354 test -214.18426819 -0.20515 -1.56354 -1.56354 0.20515 1.56354 1.56354 FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion benchmark -213.83143113 -214.03656151 -214.18426819 0.0 1.0 2.0 test -213.83143112 -214.03656151 -214.18426819 0.0 1.0 2.0 PS_Energy Pseudo Species Species Spin Spin Spin Spin Spin Stress benchmark -101.4992 Si Si Si -0.0 0.0 -0.0 0.0 0.0 -5.11822 test -101.4992 Si Si Si 0.0 -0.0 0.0 -0.0 -0.0 -5.11822 Stress Stress Stress Stress Stress Total Total d d benchmark 2.28196 2.28196 -4.24645 6.58417 -4.24645 4.0 4.0 0.0 0.0 test 2.28196 2.28196 -4.24645 6.58417 -4.24645 4.0 4.0 0.0 0.0 dEtot/dlogE f f p p s s benchmark -3.89051 0.0 0.0 2.71 2.71 1.29 1.29 test -3.89051 0.0 0.0 2.71 2.71 1.29 1.29 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-PBESOL-stress-spin.param .param) 2> test.err.141216.inp=Si-PBESOL-stress-spin.param >&2 && mv $(basename Si-PBESOL-stress-spin.param .param).castep test.out.141216.inp=Si-PBESOL-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBESOL-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBESOL-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. Passed. AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy benchmark 4.5e-05 7e-06 1e-05 0.0 0.0 -213.6567655 -213.86113719 test 5.1e-05 1e-05 1e-05 0.0 0.0 -213.65676549 -213.86113719 Energy Force Force Force Force Force Force benchmark -214.00820517 -0.19784 -1.56191 -1.56191 0.19784 1.56191 1.56191 test -214.00820517 -0.19784 -1.56191 -1.56191 0.19784 1.56191 1.56191 FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion benchmark -213.6567655 -213.86113719 -214.00820517 0.0 1.0 2.0 test -213.65676549 -213.86113719 -214.00820517 0.0 1.0 2.0 PS_Energy Pseudo Species Species Spin Spin Spin Spin Spin Stress benchmark -101.3929 Si Si Si -0.0 0.0 -0.0 -0.0 -0.0 -5.39266 test -101.3929 Si Si Si -0.0 0.0 0.0 0.0 0.0 -5.39266 Stress Stress Stress Stress Stress Total Total d d benchmark 2.27223 2.27223 -4.52672 6.65748 -4.52672 4.0 4.0 0.0 0.0 test 2.27223 2.27223 -4.52672 6.65748 -4.52672 4.0 4.0 0.0 0.0 dEtot/dlogE f f p p s s benchmark -3.87517 0.0 0.0 2.71 2.71 1.29 1.29 test -3.87517 0.0 0.0 2.71 2.71 1.29 1.29 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-PBE-stress.param .param) 2> test.err.141216.inp=Si-PBE-stress.param >&2 && mv $(basename Si-PBE-stress.param .param).castep test.out.141216.inp=Si-PBE-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBE-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBE-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. Passed. Charge Charge Energy Energy Energy Force benchmark 0.0 0.0 -214.07312417 -214.27983656 -214.42849174 -0.18325 test 0.0 0.0 -214.07312417 -214.27983656 -214.42849174 -0.18325 Force Force Force Force Force FreeEnergy benchmark -1.5526 -1.5526 0.18325 1.5526 1.5526 -214.07312417 test -1.5526 -1.5526 0.18325 1.5526 1.5526 -214.07312417 FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo benchmark -214.27983656 -214.42849174 0.0 1.0 2.0 -101.8765 Si test -214.27983656 -214.42849174 0.0 1.0 2.0 -101.8765 Si Species Species Stress Stress Stress Stress Stress Stress benchmark Si Si -5.83542 2.33019 2.33019 -5.00358 6.51744 -5.00358 test Si Si -5.83542 2.33019 2.33019 -5.00358 6.51744 -5.00358 Total Total d d dEtot/dlogE f f p p s s benchmark 4.0 4.0 0.0 0.0 -3.918552 0.0 0.0 2.7 2.7 1.3 1.3 test 4.0 4.0 0.0 0.0 -3.918552 0.0 0.0 2.7 2.7 1.3 1.3 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-RPBE-stress.param .param) 2> test.err.141216.inp=Si-RPBE-stress.param >&2 && mv $(basename Si-RPBE-stress.param .param).castep test.out.141216.inp=Si-RPBE-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-RPBE-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-RPBE-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. Passed. Charge Charge Energy Energy Energy Force benchmark 0.0 0.0 -214.19296222 -214.40066132 -214.55005102 -0.1702 test 0.0 0.0 -214.19296222 -214.40066132 -214.55005102 -0.1702 Force Force Force Force Force FreeEnergy benchmark -1.54535 -1.54535 0.1702 1.54535 1.54535 -214.19296222 test -1.54535 -1.54535 0.1702 1.54535 1.54535 -214.19296222 FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo benchmark -214.40066132 -214.55005102 0.0 1.0 2.0 -102.2146 Si test -214.40066132 -214.55005102 0.0 1.0 2.0 -102.2146 Si Species Species Stress Stress Stress Stress Stress Stress benchmark Si Si -6.28609 2.36296 2.36296 -5.48298 6.48913 -5.48298 test Si Si -6.28609 2.36296 2.36296 -5.48298 6.48913 -5.48298 Total Total d d dEtot/dlogE f f p p s s benchmark 4.0 4.0 0.0 0.0 -3.937513 0.0 0.0 2.7 2.7 1.3 1.3 test 4.0 4.0 0.0 0.0 -3.937513 0.0 0.0 2.7 2.7 1.3 1.3 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-PW91-stress-spin.param .param) 2> test.err.141216.inp=Si-PW91-stress-spin.param >&2 && mv $(basename Si-PW91-stress-spin.param .param).castep test.out.141216.inp=Si-PW91-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PW91-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PW91-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. Passed. AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy benchmark 4.5e-05 6e-06 7e-06 0.0 0.0 -214.32142176 -214.52847006 test 5.3e-05 1e-05 9e-06 0.0 0.0 -214.32142175 -214.52847006 Energy Force Force Force Force Force Force benchmark -214.67771488 -0.1929 -1.55658 -1.55658 0.1929 1.55658 1.55658 test -214.67771488 -0.1929 -1.55658 -1.55658 0.1929 1.55658 1.55658 FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion benchmark -214.32142176 -214.52847006 -214.67771488 0.0 1.0 2.0 test -214.32142175 -214.52847006 -214.67771488 0.0 1.0 2.0 PS_Energy Pseudo Species Species Spin Spin Spin Spin Spin Stress benchmark -101.8765 Si Si Si -0.0 -0.0 0.0 0.0 0.0 -5.56143 test -101.8765 Si Si Si 0.0 -0.0 0.0 -0.0 -0.0 -5.56143 Stress Stress Stress Stress Stress Total Total d d benchmark 2.34574 2.34574 -4.72151 6.43806 -4.72151 4.0 4.0 0.0 0.0 test 2.34574 2.34574 -4.72151 6.43806 -4.72151 4.0 4.0 0.0 0.0 dEtot/dlogE f f p p s s benchmark -3.928504 0.0 0.0 2.7 2.7 1.3 1.3 test -3.928504 0.0 0.0 2.7 2.7 1.3 1.3 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-WC-stress.param .param) 2> test.err.141216.inp=Si-WC-stress.param >&2 && mv $(basename Si-WC-stress.param .param).castep test.out.141216.inp=Si-WC-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-WC-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-WC-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. Passed. Charge Charge Energy Energy Energy Force benchmark 0.0 0.0 -213.83143114 -214.03656151 -214.18426819 -0.20515 test 0.0 0.0 -213.83143114 -214.03656151 -214.18426819 -0.20515 Force Force Force Force Force FreeEnergy benchmark -1.56354 -1.56354 0.20515 1.56354 1.56354 -213.83143114 test -1.56354 -1.56354 0.20515 1.56354 1.56354 -213.83143114 FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo benchmark -214.03656151 -214.18426819 0.0 1.0 2.0 -101.4992 Si test -214.03656151 -214.18426819 0.0 1.0 2.0 -101.4992 Si Species Species Stress Stress Stress Stress Stress Stress benchmark Si Si -5.11822 2.28196 2.28196 -4.24644 6.58417 -4.24644 test Si Si -5.11822 2.28196 2.28196 -4.24644 6.58417 -4.24644 Total Total d d dEtot/dlogE f f p p s s benchmark 4.0 4.0 0.0 0.0 -3.89051 0.0 0.0 2.71 2.71 1.29 1.29 test 4.0 4.0 0.0 0.0 -3.89051 0.0 0.0 2.71 2.71 1.29 1.29 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename H_up_sX.param .param) 2> test.err.141216.inp=H_up_sX.param >&2 && mv $(basename H_up_sX.param .param).castep test.out.141216.inp=H_up_sX.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Vacuum Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=H_up_sX.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Vacuum. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=H_up_sX.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Vacuum. Passed. AbsSpin Charge Energy Force Force Force FreeEnergy benchmark 1.0 0.0 -13.22287018 0.0 0.0 0.0 -13.22287018 test 1.0 0.0 -13.22287018 0.0 0.0 0.0 -13.22287018 Identity_Diff Ion PS_Energy Pseudo Species Spin Spin Total d f p benchmark 0.0 1.0 -12.0442 H H 1.0 1.0 1.0 0.0 0.0 0.0 test 0.0 1.0 -12.0442 H H 1.0 1.0 1.0 0.0 0.0 0.0 s benchmark 1.0 test 1.0 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename H_up_HSE.param .param) 2> test.err.141216.inp=H_up_HSE.param >&2 && mv $(basename H_up_HSE.param .param).castep test.out.141216.inp=H_up_HSE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Vacuum Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=H_up_HSE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Vacuum. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=H_up_HSE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Vacuum. Passed. AbsSpin Charge Energy Force Force Force FreeEnergy benchmark 1.0 0.0 -13.56238367 0.0 0.0 0.0 -13.56238367 test 1.0 -0.0 -13.56238367 0.0 0.0 0.0 -13.56238367 Identity_Diff Ion PS_Energy Pseudo Species Spin Spin Total d f p benchmark 0.0 1.0 -12.0442 H H 1.0 1.0 1.0 0.0 0.0 0.0 test 0.0 1.0 -12.0442 H H 1.0 1.0 1.0 0.0 0.0 0.0 s benchmark 1.0 test 1.0 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename H_down_sX.param .param) 2> test.err.141216.inp=H_down_sX.param >&2 && mv $(basename H_down_sX.param .param).castep test.out.141216.inp=H_down_sX.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Vacuum Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=H_down_sX.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Vacuum. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=H_down_sX.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Vacuum. Passed. AbsSpin Charge Energy Force Force Force FreeEnergy benchmark 1.0 0.0 -13.22287018 0.0 0.0 0.0 -13.22287018 test 1.0 0.0 -13.22287018 0.0 0.0 0.0 -13.22287018 Identity_Diff Ion PS_Energy Pseudo Species Spin Spin Total d f p benchmark 0.0 1.0 -12.0442 H H -1.0 -1.0 1.0 0.0 0.0 0.0 test 0.0 1.0 -12.0442 H H -1.0 -1.0 1.0 0.0 0.0 0.0 s benchmark 1.0 test 1.0 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename H_down_HSE.param .param) 2> test.err.141216.inp=H_down_HSE.param >&2 && mv $(basename H_down_HSE.param .param).castep test.out.141216.inp=H_down_HSE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Vacuum Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=H_down_HSE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Vacuum. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=H_down_HSE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Vacuum. Passed. AbsSpin Charge Energy Force Force Force FreeEnergy benchmark 1.0 0.0 -13.56238367 0.0 0.0 0.0 -13.56238367 test 1.0 0.0 -13.56238367 0.0 0.0 0.0 -13.56238367 Identity_Diff Ion PS_Energy Pseudo Species Spin Spin Total d f p benchmark 0.0 1.0 -12.0442 H H -1.0 -1.0 1.0 0.0 0.0 0.0 test 0.0 1.0 -12.0442 H H -1.0 -1.0 1.0 0.0 0.0 0.0 s benchmark 1.0 test 1.0 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename H_up_PBE.param .param) 2> test.err.141216.inp=H_up_PBE.param >&2 && mv $(basename H_up_PBE.param .param).castep test.out.141216.inp=H_up_PBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Vacuum Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=H_up_PBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Vacuum. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=H_up_PBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Vacuum. Passed. AbsSpin Charge Energy Force Force Force FreeEnergy benchmark 1.0 0.0 -13.58632749 0.0 0.0 0.0 -13.58632749 test 1.0 0.0 -13.58632749 0.0 0.0 0.0 -13.58632749 Identity_Diff Ion PS_Energy Pseudo Species Spin Spin Total d f p benchmark 0.0 1.0 -12.3901 H H 1.0 1.0 1.0 0.0 0.0 0.0 test 0.0 1.0 -12.3901 H H 1.0 1.0 1.0 0.0 0.0 0.0 s benchmark 1.0 test 1.0 Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename H_down_PBE.param .param) 2> test.err.141216.inp=H_down_PBE.param >&2 && mv $(basename H_down_PBE.param .param).castep test.out.141216.inp=H_down_PBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Vacuum Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=H_down_PBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Vacuum. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=H_down_PBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Vacuum. Passed. AbsSpin Charge Energy Force Force Force FreeEnergy benchmark 1.0 0.0 -13.58632749 0.0 0.0 0.0 -13.58632749 test 1.0 0.0 -13.58632749 0.0 0.0 0.0 -13.58632749 Identity_Diff Ion PS_Energy Pseudo Species Spin Spin Total d f p benchmark 0.0 1.0 -12.3901 H H -1.0 -1.0 1.0 0.0 0.0 0.0 test 0.0 1.0 -12.3901 H H -1.0 -1.0 1.0 0.0 0.0 0.0 s benchmark 1.0 test 1.0 All done. 416 out of 416 tests passed. Wed 14 Dec 15:11:30 GMT 2016